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+<?xml version="1.0" encoding="utf-8"?><testsuites><testsuite name="pytest" errors="0" failures="0" skipped="0" tests="8" time="20.427" timestamp="2024-11-21T09:54:51.633805+00:00" hostname="biobb-runners"><testcase classname="biobb_vs.test.unitests.test_fpocket.test_fpocket_filter.TestFPocketFilter" name="test_fpocket_filter" time="0.053" /><testcase classname="biobb_vs.test.unitests.test_fpocket.test_fpocket_run.TestFPocketRun" name="test_fpocket_run" time="1.013" /><testcase classname="biobb_vs.test.unitests.test_fpocket.test_fpocket_select.TestFPocketSelect" name="test_fpocket_select" time="0.031" /><testcase classname="biobb_vs.test.unitests.test_utils.test_bindingsite.TestBindingSite" name="test_bindingsite" time="2.919" /><testcase classname="biobb_vs.test.unitests.test_utils.test_box.TestBox" name="test_box" time="0.026" /><testcase classname="biobb_vs.test.unitests.test_utils.test_box_residues.TestBoxResidues" name="test_box_residues" time="0.064" /><testcase classname="biobb_vs.test.unitests.test_utils.test_extract_model_pdbqt.TestExtractModelPDBQT" name="test_extract_model_pdbqt" time="0.026" /><testcase classname="biobb_vs.test.unitests.test_vina.test_autodock_vina_run.TestAutoDockVinaRun" name="test_autodock_vina_run" time="15.593" /></testsuite></testsuites>
\ No newline at end of file
diff --git a/junit/report.html b/junit/report.html
index af3d8ad..9019aeb 100644
--- a/junit/report.html
+++ b/junit/report.html
@@ -7,7 +7,7 @@
   </head>
   <body>
     <h1 id="title">report.html</h1>
-    <p>Report generated on 21-Nov-2024 at 09:53:21 by <a href="https://pypi.python.org/pypi/pytest-html">pytest-html</a>
+    <p>Report generated on 21-Nov-2024 at 09:55:12 by <a href="https://pypi.python.org/pypi/pytest-html">pytest-html</a>
         v4.1.1</p>
     <div id="environment-header">
       <h2>Environment</h2>
@@ -61,7 +61,7 @@ <h2>Environment</h2>
         <h2>Summary</h2>
         <div class="additional-summary prefix">
         </div>
-        <p class="run-count">8 tests took 00:00:21.</p>
+        <p class="run-count">8 tests took 00:00:20.</p>
         <p class="filter">(Un)check the boxes to filter the results.</p>
         <div class="summary__reload">
           <div class="summary__reload__button hidden" onclick="location.reload()">
@@ -108,7 +108,7 @@ <h2>Summary</h2>
     </table>
   </body>
   <footer>
-    <div id="data-container" data-jsonblob="{&#34;environment&#34;: {&#34;Python&#34;: &#34;3.10.15&#34;, &#34;Platform&#34;: &#34;Linux-5.4.0-200-generic-x86_64-with-glibc2.31&#34;, &#34;Packages&#34;: {&#34;pytest&#34;: &#34;8.3.3&#34;, &#34;pluggy&#34;: &#34;1.5.0&#34;}, &#34;Plugins&#34;: {&#34;metadata&#34;: &#34;3.1.1&#34;, &#34;cov&#34;: &#34;6.0.0&#34;, &#34;html&#34;: &#34;4.1.1&#34;}, &#34;CI&#34;: &#34;true&#34;}, &#34;tests&#34;: {&#34;biobb_vs/test/unitests/test_fpocket/test_fpocket_filter.py::TestFPocketFilter::test_fpocket_filter&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_vs/test/unitests/test_fpocket/test_fpocket_filter.py::TestFPocketFilter::test_fpocket_filter&#34;, &#34;duration&#34;: &#34;60 ms&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_vs/test/unitests/test_fpocket/test_fpocket_filter.py::TestFPocketFilter::test_fpocket_filter&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;60 ms&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-11-21 09:53:00,092 [MainThread  ] [INFO ]  Module: biobb_vs.fpocket.fpocket_filter Version: 5.0.0\n2024-11-21 09:53:00,093 [MainThread  ] [INFO ]  /tmp/biobb/unitests_98/fpocket_filter/sandbox_fc3d74a7-9cb0-4b53-ac6c-6c5c80984214 directory successfully created\n2024-11-21 09:53:00,093 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/fpocket/input_pockets.zip to /tmp/biobb/unitests_98/fpocket_filter/sandbox_fc3d74a7-9cb0-4b53-ac6c-6c5c80984214\n2024-11-21 09:53:00,093 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/fpocket/input_summary.json to /tmp/biobb/unitests_98/fpocket_filter/sandbox_fc3d74a7-9cb0-4b53-ac6c-6c5c80984214\n2024-11-21 09:53:00,094 [MainThread  ] [INFO ]  Performing a search under the next parameters: score: [0.2, 1.0], druggability_score: [0.2, 0.9], volume: [100.0, 600.0]\n2024-11-21 09:53:00,094 [MainThread  ] [INFO ]  Found 4 matches:\n**********\npocket1\n**********\nscore: 0.896\ndruggability_score: 0.82\nvolume: 576.216\n\n**********\npocket2\n**********\nscore: 0.606\ndruggability_score: 0.56\nvolume: 368.749\n\n**********\npocket4\n**********\nscore: 0.359\ndruggability_score: 0.396\nvolume: 142.215\n\n**********\npocket7\n**********\nscore: 0.279\ndruggability_score: 0.218\nvolume: 327.622\n\n2024-11-21 09:53:00,094 [MainThread  ] [INFO ]  Creating 85a313cc-fe26-4d21-8284-ea6e3788ba44 temporary folder\n2024-11-21 09:53:00,097 [MainThread  ] [INFO ]  Extracting: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/fpocket/input_pockets.zip\n2024-11-21 09:53:00,097 [MainThread  ] [INFO ]  to:\n2024-11-21 09:53:00,097 [MainThread  ] [INFO ]  [&amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket10_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket10_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket11_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket11_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket12_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket12_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket1_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket1_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket2_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket2_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket3_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket3_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket4_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket4_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket5_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket5_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket6_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket6_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket7_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket7_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket8_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket8_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket9_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket9_vert.pqr&amp;#x27;]\n2024-11-21 09:53:00,098 [MainThread  ] [INFO ]  Creating /tmp/biobb/unitests_98/fpocket_filter/output_filter_pockets.zip output file\n2024-11-21 09:53:00,098 [MainThread  ] [INFO ]  Adding:\n2024-11-21 09:53:00,099 [MainThread  ] [INFO ]  [&amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket1_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket1_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket2_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket2_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket4_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket4_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket7_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket7_vert.pqr&amp;#x27;]\n2024-11-21 09:53:00,099 [MainThread  ] [INFO ]  to: /tmp/biobb/unitests_98/fpocket_filter/output_filter_pockets.zip\n2024-11-21 09:53:00,099 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_98/fpocket_filter/sandbox_fc3d74a7-9cb0-4b53-ac6c-6c5c80984214&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44&amp;#x27;]\n2024-11-21 09:53:00,100 [MainThread  ] [INFO ]  \nChecking if empty file: /tmp/biobb/unitests_98/fpocket_filter/output_filter_pockets.zip\nThis is a ZIP comparison!\nUnzipping:\nCreating a unique_dir for: /tmp/biobb/unitests_98/fpocket_filter/output_filter_pockets.zip\nCreating a unique_dir for: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/reference/fpocket/ref_output_filter_pockets.zip\nChecking RMSD between:\n     PDB_A: ab327f3e-a0cb-4255-8356-20ad701af238/pocket1_atm.pdb\n     PDB_B: ef1d5fdd-13ce-4e45-a6c5-0b5d132465e6/pocket1_atm.pdb\n     Ignoring HETAMT in RMSD\n     Ignoring Hydrogen atoms in RMSD\n     Atoms ALIGNED in PDB_A: 54\n     Atoms ALIGNED in PDB_B: 54\n     RMS: 6.091987637433995e-16\n     RMS_CUTOFF: 1\nComparing: \n        File_A: ab327f3e-a0cb-4255-8356-20ad701af238/pocket1_vert.pqr\n        File_B: ef1d5fdd-13ce-4e45-a6c5-0b5d132465e6/pocket1_vert.pqr\n        File_A hash: b&amp;#x27;~\\xd7\\xaf\\xe7\\xb4\\xbd9$]\\xa9\\xe8\\xc1\\xa7\\x01\\xcdk43OJR\\x1e\\x8cf\\x19\\xbc`\\xdc\\x908\\x9af&amp;#x27;\n        File_B hash: b&amp;#x27;~\\xd7\\xaf\\xe7\\xb4\\xbd9$]\\xa9\\xe8\\xc1\\xa7\\x01\\xcdk43OJR\\x1e\\x8cf\\x19\\xbc`\\xdc\\x908\\x9af&amp;#x27;\nChecking RMSD between:\n     PDB_A: ab327f3e-a0cb-4255-8356-20ad701af238/pocket2_atm.pdb\n     PDB_B: ef1d5fdd-13ce-4e45-a6c5-0b5d132465e6/pocket2_atm.pdb\n     Ignoring HETAMT in RMSD\n     Ignoring Hydrogen atoms in RMSD\n     Atoms ALIGNED in PDB_A: 47\n     Atoms ALIGNED in PDB_B: 47\n     RMS: 8.412045032320183e-15\n     RMS_CUTOFF: 1\nComparing: \n        File_A: ab327f3e-a0cb-4255-8356-20ad701af238/pocket2_vert.pqr\n        File_B: ef1d5fdd-13ce-4e45-a6c5-0b5d132465e6/pocket2_vert.pqr\n        File_A hash: b&amp;#x27;\\xc0\\xd1\\x86\\xe2\\xe9p\\xcc\\x92a\\x80$\\xa6/\\xc2O\\x8e\\x96d)\\xc5QZ\\x9bx\\xa1\\xc6r4H\\xdc\\xe1Q&amp;#x27;\n        File_B hash: b&amp;#x27;\\xc0\\xd1\\x86\\xe2\\xe9p\\xcc\\x92a\\x80$\\xa6/\\xc2O\\x8e\\x96d)\\xc5QZ\\x9bx\\xa1\\xc6r4H\\xdc\\xe1Q&amp;#x27;\nChecking RMSD between:\n     PDB_A: ab327f3e-a0cb-4255-8356-20ad701af238/pocket4_atm.pdb\n     PDB_B: ef1d5fdd-13ce-4e45-a6c5-0b5d132465e6/pocket4_atm.pdb\n     Ignoring HETAMT in RMSD\n     Ignoring Hydrogen atoms in RMSD\n     Atoms ALIGNED in PDB_A: 25\n     Atoms ALIGNED in PDB_B: 25\n     RMS: 3.796962744218036e-15\n     RMS_CUTOFF: 1\nComparing: \n        File_A: ab327f3e-a0cb-4255-8356-20ad701af238/pocket4_vert.pqr\n        File_B: ef1d5fdd-13ce-4e45-a6c5-0b5d132465e6/pocket4_vert.pqr\n        File_A hash: b&amp;#x27;\\xaa1-aO#\\x87?\\x1a\\x18tH)\\x93\\x10\\x82\\x814\\xc7\\xca\\x8bL\\xae\\xd9\\xfa\\xe0l\\xcd-\\xf4\\xc26&amp;#x27;\n        File_B hash: b&amp;#x27;\\xaa1-aO#\\x87?\\x1a\\x18tH)\\x93\\x10\\x82\\x814\\xc7\\xca\\x8bL\\xae\\xd9\\xfa\\xe0l\\xcd-\\xf4\\xc26&amp;#x27;\nChecking RMSD between:\n     PDB_A: ab327f3e-a0cb-4255-8356-20ad701af238/pocket7_atm.pdb\n     PDB_B: ef1d5fdd-13ce-4e45-a6c5-0b5d132465e6/pocket7_atm.pdb\n     Ignoring HETAMT in RMSD\n     Ignoring Hydrogen atoms in RMSD\n     Atoms ALIGNED in PDB_A: 31\n     Atoms ALIGNED in PDB_B: 31\n     RMS: 3.8222859690969964e-15\n     RMS_CUTOFF: 1\nComparing: \n        File_A: ab327f3e-a0cb-4255-8356-20ad701af238/pocket7_vert.pqr\n        File_B: ef1d5fdd-13ce-4e45-a6c5-0b5d132465e6/pocket7_vert.pqr\n        File_A hash: b&amp;#x27;\\xcd\\r\\xc1\\xcf\\x02\\xcb\\x05\\xaa\\x97\\xcfWmr\\x88m\\xa0\\xe4\\x97\\x0c\\xd1\\xc4\\xe3\\xca\\xed\\x99\\xbf\\xf0\\xbf\\xf3\\x88\\x1eO&amp;#x27;\n        File_B hash: b&amp;#x27;\\xcd\\r\\xc1\\xcf\\x02\\xcb\\x05\\xaa\\x97\\xcfWmr\\x88m\\xa0\\xe4\\x97\\x0c\\xd1\\xc4\\xe3\\xca\\xed\\x99\\xbf\\xf0\\xbf\\xf3\\x88\\x1eO&amp;#x27;\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:409 Module: biobb_vs.fpocket.fpocket_filter Version: 5.0.0\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:82 /tmp/biobb/unitests_98/fpocket_filter/sandbox_fc3d74a7-9cb0-4b53-ac6c-6c5c80984214 directory successfully created\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:409 Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/fpocket/input_pockets.zip to /tmp/biobb/unitests_98/fpocket_filter/sandbox_fc3d74a7-9cb0-4b53-ac6c-6c5c80984214\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:409 Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/fpocket/input_summary.json to /tmp/biobb/unitests_98/fpocket_filter/sandbox_fc3d74a7-9cb0-4b53-ac6c-6c5c80984214\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:409 Performing a search under the next parameters: score: [0.2, 1.0], druggability_score: [0.2, 0.9], volume: [100.0, 600.0]\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:409 Found 4 matches:\n**********\npocket1\n**********\nscore: 0.896\ndruggability_score: 0.82\nvolume: 576.216\n\n**********\npocket2\n**********\nscore: 0.606\ndruggability_score: 0.56\nvolume: 368.749\n\n**********\npocket4\n**********\nscore: 0.359\ndruggability_score: 0.396\nvolume: 142.215\n\n**********\npocket7\n**********\nscore: 0.279\ndruggability_score: 0.218\nvolume: 327.622\n\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:409 Creating 85a313cc-fe26-4d21-8284-ea6e3788ba44 temporary folder\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:172 Extracting: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/fpocket/input_pockets.zip\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:173 to:\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:174 [&amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket10_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket10_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket11_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket11_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket12_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket12_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket1_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket1_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket2_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket2_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket3_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket3_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket4_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket4_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket5_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket5_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket6_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket6_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket7_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket7_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket8_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket8_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket9_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket9_vert.pqr&amp;#x27;]\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:409 Creating /tmp/biobb/unitests_98/fpocket_filter/output_filter_pockets.zip output file\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:148 Adding:\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:149 [&amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket1_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket1_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket2_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket2_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket4_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket4_vert.pqr&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket7_atm.pdb&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44/pocket7_vert.pqr&amp;#x27;]\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:150 to: /tmp/biobb/unitests_98/fpocket_filter/output_filter_pockets.zip\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:409 Removed: [&amp;#x27;/tmp/biobb/unitests_98/fpocket_filter/sandbox_fc3d74a7-9cb0-4b53-ac6c-6c5c80984214&amp;#x27;, &amp;#x27;85a313cc-fe26-4d21-8284-ea6e3788ba44&amp;#x27;]\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:409\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_98\n&#34;}], &#34;biobb_vs/test/unitests/test_fpocket/test_fpocket_run.py::TestFPocketRun::test_fpocket_run&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_vs/test/unitests/test_fpocket/test_fpocket_run.py::TestFPocketRun::test_fpocket_run&#34;, &#34;duration&#34;: &#34;991 ms&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_vs/test/unitests/test_fpocket/test_fpocket_run.py::TestFPocketRun::test_fpocket_run&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;991 ms&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-11-21 09:53:00,162 [MainThread  ] [INFO ]  Module: biobb_vs.fpocket.fpocket_run Version: 5.0.0\n2024-11-21 09:53:00,162 [MainThread  ] [INFO ]  /tmp/biobb/unitests_98/fpocket_run/sandbox_a5372233-430f-461d-966b-7c54cf277d19 directory successfully created\n2024-11-21 09:53:00,162 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/fpocket/fpocket_input.pdb to /tmp/biobb/unitests_98/fpocket_run/sandbox_a5372233-430f-461d-966b-7c54cf277d19\n2024-11-21 09:53:00,163 [MainThread  ] [INFO ]  Creating 9eae1346-a6f9-4942-adad-883b8be4e262 temporary folder\n2024-11-21 09:53:00,163 [MainThread  ] [INFO ]  Executing fpocket\n2024-11-21 09:53:00,163 [MainThread  ] [INFO ]  fpocket -f 9eae1346-a6f9-4942-adad-883b8be4e262/input.pdb -m 3 -M 6 -i 35\n\n2024-11-21 09:53:01,119 [MainThread  ] [INFO ]  Executing: fpocket -f 9eae1346-a6f9-4942-adad-883b8be4e262/input.pdb -m 3 -M 6 -i 35...\n2024-11-21 09:53:01,119 [MainThread  ] [INFO ]  Exit code: 0\n2024-11-21 09:53:01,119 [MainThread  ] [INFO ]  ***** POCKET HUNTING BEGINS ***** \n***** POCKET HUNTING ENDS ***** \n\n2024-11-21 09:53:01,121 [MainThread  ] [INFO ]  12 pockets found\n2024-11-21 09:53:01,122 [MainThread  ] [INFO ]  Sorting output data by druggability_score\n2024-11-21 09:53:01,124 [MainThread  ] [INFO ]  Adding:\n2024-11-21 09:53:01,124 [MainThread  ] [INFO ]  [&amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket10_atm.pdb&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket10_vert.pqr&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket11_atm.pdb&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket11_vert.pqr&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket12_atm.pdb&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket12_vert.pqr&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket1_atm.pdb&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket1_vert.pqr&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket2_atm.pdb&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket2_vert.pqr&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket3_atm.pdb&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket3_vert.pqr&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket4_atm.pdb&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket4_vert.pqr&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket5_atm.pdb&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket5_vert.pqr&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket6_atm.pdb&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket6_vert.pqr&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket7_atm.pdb&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket7_vert.pqr&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket8_atm.pdb&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket8_vert.pqr&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket9_atm.pdb&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket9_vert.pqr&amp;#x27;]\n2024-11-21 09:53:01,125 [MainThread  ] [INFO ]  to: /tmp/biobb/unitests_98/fpocket_run/output_pockets.zip\n2024-11-21 09:53:01,125 [MainThread  ] [INFO ]  Saving summary to /tmp/biobb/unitests_98/fpocket_run/output_summary.json file\n2024-11-21 09:53:01,127 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_98/fpocket_run/sandbox_a5372233-430f-461d-966b-7c54cf277d19&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262&amp;#x27;]\nChecking if empty file: /tmp/biobb/unitests_98/fpocket_run/output_pockets.zip\nChecking if empty file: /tmp/biobb/unitests_98/fpocket_run/output_summary.json\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:file_utils.py:409 Module: biobb_vs.fpocket.fpocket_run Version: 5.0.0\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:file_utils.py:82 /tmp/biobb/unitests_98/fpocket_run/sandbox_a5372233-430f-461d-966b-7c54cf277d19 directory successfully created\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:file_utils.py:409 Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/fpocket/fpocket_input.pdb to /tmp/biobb/unitests_98/fpocket_run/sandbox_a5372233-430f-461d-966b-7c54cf277d19\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:file_utils.py:409 Creating 9eae1346-a6f9-4942-adad-883b8be4e262 temporary folder\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:file_utils.py:409 Executing fpocket\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:cmd_wrapper.py:63 fpocket -f 9eae1346-a6f9-4942-adad-883b8be4e262/input.pdb -m 3 -M 6 -i 35\n\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:cmd_wrapper.py:36 Executing: fpocket -f 9eae1346-a6f9-4942-adad-883b8be4e262/input.pdb -m 3 -M 6 -i 35...\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:cmd_wrapper.py:37 Exit code: 0\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:cmd_wrapper.py:41 ***** POCKET HUNTING BEGINS ***** \n***** POCKET HUNTING ENDS ***** \n\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:file_utils.py:409 12 pockets found\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:file_utils.py:409 Sorting output data by druggability_score\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:file_utils.py:148 Adding:\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:file_utils.py:149 [&amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket10_atm.pdb&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket10_vert.pqr&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket11_atm.pdb&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket11_vert.pqr&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket12_atm.pdb&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket12_vert.pqr&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket1_atm.pdb&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket1_vert.pqr&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket2_atm.pdb&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket2_vert.pqr&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket3_atm.pdb&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket3_vert.pqr&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket4_atm.pdb&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket4_vert.pqr&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket5_atm.pdb&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket5_vert.pqr&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket6_atm.pdb&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket6_vert.pqr&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket7_atm.pdb&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket7_vert.pqr&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket8_atm.pdb&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket8_vert.pqr&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket9_atm.pdb&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262/input_out/pockets/pocket9_vert.pqr&amp;#x27;]\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:file_utils.py:150 to: /tmp/biobb/unitests_98/fpocket_run/output_pockets.zip\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:file_utils.py:409 Saving summary to /tmp/biobb/unitests_98/fpocket_run/output_summary.json file\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:file_utils.py:409 Removed: [&amp;#x27;/tmp/biobb/unitests_98/fpocket_run/sandbox_a5372233-430f-461d-966b-7c54cf277d19&amp;#x27;, &amp;#x27;9eae1346-a6f9-4942-adad-883b8be4e262&amp;#x27;]\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_98\n&#34;}], &#34;biobb_vs/test/unitests/test_fpocket/test_fpocket_select.py::TestFPocketSelect::test_fpocket_select&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_vs/test/unitests/test_fpocket/test_fpocket_select.py::TestFPocketSelect::test_fpocket_select&#34;, &#34;duration&#34;: &#34;36 ms&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_vs/test/unitests/test_fpocket/test_fpocket_select.py::TestFPocketSelect::test_fpocket_select&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;36 ms&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-11-21 09:53:01,156 [MainThread  ] [INFO ]  Module: biobb_vs.fpocket.fpocket_select Version: 5.0.0\n2024-11-21 09:53:01,156 [MainThread  ] [INFO ]  /tmp/biobb/unitests_98/fpocket_select/sandbox_3d5debe9-fdd8-45c8-bf5d-6396ef5e3184 directory successfully created\n2024-11-21 09:53:01,157 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/fpocket/input_pockets.zip to /tmp/biobb/unitests_98/fpocket_select/sandbox_3d5debe9-fdd8-45c8-bf5d-6396ef5e3184\n2024-11-21 09:53:01,157 [MainThread  ] [INFO ]  Creating 4b8cab02-23a1-4981-a44d-8f36c39207ec temporary folder\n2024-11-21 09:53:01,160 [MainThread  ] [INFO ]  Extracting: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/fpocket/input_pockets.zip\n2024-11-21 09:53:01,160 [MainThread  ] [INFO ]  to:\n2024-11-21 09:53:01,160 [MainThread  ] [INFO ]  [&amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket10_atm.pdb&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket10_vert.pqr&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket11_atm.pdb&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket11_vert.pqr&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket12_atm.pdb&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket12_vert.pqr&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket1_atm.pdb&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket1_vert.pqr&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket2_atm.pdb&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket2_vert.pqr&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket3_atm.pdb&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket3_vert.pqr&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket4_atm.pdb&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket4_vert.pqr&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket5_atm.pdb&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket5_vert.pqr&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket6_atm.pdb&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket6_vert.pqr&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket7_atm.pdb&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket7_vert.pqr&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket8_atm.pdb&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket8_vert.pqr&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket9_atm.pdb&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket9_vert.pqr&amp;#x27;]\n2024-11-21 09:53:01,160 [MainThread  ] [INFO ]  Saving /tmp/biobb/unitests_98/fpocket_select/output_pocket.pdb file\n2024-11-21 09:53:01,160 [MainThread  ] [INFO ]  Saving /tmp/biobb/unitests_98/fpocket_select/output_pocket.pqr file\n2024-11-21 09:53:01,161 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_98/fpocket_select/sandbox_3d5debe9-fdd8-45c8-bf5d-6396ef5e3184&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec&amp;#x27;]\n2024-11-21 09:53:01,161 [MainThread  ] [INFO ]  \nChecking if empty file: /tmp/biobb/unitests_98/fpocket_select/output_pocket.pdb\nChecking RMSD between:\n     PDB_A: /tmp/biobb/unitests_98/fpocket_select/output_pocket.pdb\n     PDB_B: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/reference/fpocket/ref_output_pocket.pdb\n     Ignoring HETAMT in RMSD\n     Ignoring Hydrogen atoms in RMSD\n     Atoms ALIGNED in PDB_A: 25\n     Atoms ALIGNED in PDB_B: 25\n     RMS: 3.796962744218036e-15\n     RMS_CUTOFF: 1\nChecking if empty file: /tmp/biobb/unitests_98/fpocket_select/output_pocket.pqr\nComparing: \n        File_A: /tmp/biobb/unitests_98/fpocket_select/output_pocket.pqr\n        File_B: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/reference/fpocket/ref_output_pocket.pqr\n        File_A hash: b&amp;#x27;\\xaa1-aO#\\x87?\\x1a\\x18tH)\\x93\\x10\\x82\\x814\\xc7\\xca\\x8bL\\xae\\xd9\\xfa\\xe0l\\xcd-\\xf4\\xc26&amp;#x27;\n        File_B hash: b&amp;#x27;\\xaa1-aO#\\x87?\\x1a\\x18tH)\\x93\\x10\\x82\\x814\\xc7\\xca\\x8bL\\xae\\xd9\\xfa\\xe0l\\xcd-\\xf4\\xc26&amp;#x27;\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_98/fpocket_select/fpocket_select_log.out:file_utils.py:409 Module: biobb_vs.fpocket.fpocket_select Version: 5.0.0\nINFO     /tmp/biobb/unitests_98/fpocket_select/fpocket_select_log.out:file_utils.py:82 /tmp/biobb/unitests_98/fpocket_select/sandbox_3d5debe9-fdd8-45c8-bf5d-6396ef5e3184 directory successfully created\nINFO     /tmp/biobb/unitests_98/fpocket_select/fpocket_select_log.out:file_utils.py:409 Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/fpocket/input_pockets.zip to /tmp/biobb/unitests_98/fpocket_select/sandbox_3d5debe9-fdd8-45c8-bf5d-6396ef5e3184\nINFO     /tmp/biobb/unitests_98/fpocket_select/fpocket_select_log.out:file_utils.py:409 Creating 4b8cab02-23a1-4981-a44d-8f36c39207ec temporary folder\nINFO     /tmp/biobb/unitests_98/fpocket_select/fpocket_select_log.out:file_utils.py:172 Extracting: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/fpocket/input_pockets.zip\nINFO     /tmp/biobb/unitests_98/fpocket_select/fpocket_select_log.out:file_utils.py:173 to:\nINFO     /tmp/biobb/unitests_98/fpocket_select/fpocket_select_log.out:file_utils.py:174 [&amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket10_atm.pdb&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket10_vert.pqr&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket11_atm.pdb&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket11_vert.pqr&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket12_atm.pdb&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket12_vert.pqr&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket1_atm.pdb&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket1_vert.pqr&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket2_atm.pdb&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket2_vert.pqr&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket3_atm.pdb&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket3_vert.pqr&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket4_atm.pdb&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket4_vert.pqr&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket5_atm.pdb&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket5_vert.pqr&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket6_atm.pdb&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket6_vert.pqr&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket7_atm.pdb&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket7_vert.pqr&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket8_atm.pdb&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket8_vert.pqr&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket9_atm.pdb&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec/pocket9_vert.pqr&amp;#x27;]\nINFO     /tmp/biobb/unitests_98/fpocket_select/fpocket_select_log.out:file_utils.py:409 Saving /tmp/biobb/unitests_98/fpocket_select/output_pocket.pdb file\nINFO     /tmp/biobb/unitests_98/fpocket_select/fpocket_select_log.out:file_utils.py:409 Saving /tmp/biobb/unitests_98/fpocket_select/output_pocket.pqr file\nINFO     /tmp/biobb/unitests_98/fpocket_select/fpocket_select_log.out:file_utils.py:409 Removed: [&amp;#x27;/tmp/biobb/unitests_98/fpocket_select/sandbox_3d5debe9-fdd8-45c8-bf5d-6396ef5e3184&amp;#x27;, &amp;#x27;4b8cab02-23a1-4981-a44d-8f36c39207ec&amp;#x27;]\nINFO     /tmp/biobb/unitests_98/fpocket_select/fpocket_select_log.out:file_utils.py:409\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_98\n&#34;}], &#34;biobb_vs/test/unitests/test_utils/test_bindingsite.py::TestBindingSite::test_bindingsite&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_vs/test/unitests/test_utils/test_bindingsite.py::TestBindingSite::test_bindingsite&#34;, &#34;duration&#34;: &#34;00:00:04&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_vs/test/unitests/test_utils/test_bindingsite.py::TestBindingSite::test_bindingsite&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;00:00:04&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-11-21 09:53:01,192 [MainThread  ] [INFO ]  Module: biobb_vs.utils.bindingsite Version: 5.0.0\n2024-11-21 09:53:01,192 [MainThread  ] [INFO ]  /tmp/biobb/unitests_98/bindingsite/sandbox_14deb43e-4766-4232-8b69-47413a44dea4 directory successfully created\n2024-11-21 09:53:01,193 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/bindingsite.pdb to /tmp/biobb/unitests_98/bindingsite/sandbox_14deb43e-4766-4232-8b69-47413a44dea4\n2024-11-21 09:53:01,199 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/bindingsite.zip to /tmp/biobb/unitests_98/bindingsite/sandbox_14deb43e-4766-4232-8b69-47413a44dea4\n2024-11-21 09:53:01,200 [MainThread  ] [INFO ]  Loading input PDB structure /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/bindingsite.pdb\n2024-11-21 09:53:01,274 [MainThread  ] [INFO ]  Found 517 residues in /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/bindingsite.pdb\n2024-11-21 09:53:01,274 [MainThread  ] [INFO ]  Creating d9ea599b-4693-43a9-9b61-6e70b62fe6ab temporary folder\n2024-11-21 09:53:01,288 [MainThread  ] [INFO ]  Extracting: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/bindingsite.zip\n2024-11-21 09:53:01,518 [MainThread  ] [INFO ]  to:\n2024-11-21 09:53:01,518 [MainThread  ] [INFO ]  [&amp;#x27;d9ea599b-4693-43a9-9b61-6e70b62fe6ab/2vgb.pdb&amp;#x27;, &amp;#x27;d9ea599b-4693-43a9-9b61-6e70b62fe6ab/2vgf.pdb&amp;#x27;, &amp;#x27;d9ea599b-4693-43a9-9b61-6e70b62fe6ab/2vgg.pdb&amp;#x27;, &amp;#x27;d9ea599b-4693-43a9-9b61-6e70b62fe6ab/2vgi.pdb&amp;#x27;, &amp;#x27;d9ea599b-4693-43a9-9b61-6e70b62fe6ab/4ima.pdb&amp;#x27;, &amp;#x27;d9ea599b-4693-43a9-9b61-6e70b62fe6ab/4ip7.pdb&amp;#x27;]\n2024-11-21 09:53:01,519 [MainThread  ] [INFO ]  Iterating on all clusters:\n2024-11-21 09:53:01,519 [MainThread  ] [INFO ]   \n2024-11-21 09:53:01,519 [MainThread  ] [INFO ]  ------------ Iteration #1 --------------\n2024-11-21 09:53:01,519 [MainThread  ] [INFO ]  Cluster member: 2vgb\n2024-11-21 09:53:01,850 [MainThread  ] [INFO ]  Ligand found: PGA  (9 atoms)\n2024-11-21 09:53:01,850 [MainThread  ] [INFO ]  Member accepted. Valid ligand found: PGA (9 atoms)\n2024-11-21 09:53:02,011 [MainThread  ] [INFO ]  Matching residues to input PDB structure. Alignment is:\nQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGI-----ESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSI\n2024-11-21 09:53:02,012 [MainThread  ] [INFO ]  Sequence identity (%): 99.03288201160541\n2024-11-21 09:53:02,012 [MainThread  ] [INFO ]  Gap less identity (%): 100.0\n2024-11-21 09:53:02,103 [MainThread  ] [INFO ]  Superimposing 512 aligned protein residues\n2024-11-21 09:53:02,114 [MainThread  ] [INFO ]  RMSD: 0.9250969853133928\n2024-11-21 09:53:02,114 [MainThread  ] [INFO ]  Saving transformed ligand coordinates\n2024-11-21 09:53:02,114 [MainThread  ] [INFO ]   \n2024-11-21 09:53:02,114 [MainThread  ] [INFO ]  ------------ Iteration #2 --------------\n2024-11-21 09:53:02,114 [MainThread  ] [INFO ]  Cluster member: 2vgf\n2024-11-21 09:53:02,433 [MainThread  ] [INFO ]  Ligand found: PGA  (9 atoms)\n2024-11-21 09:53:02,434 [MainThread  ] [INFO ]  Member accepted. Valid ligand found: PGA (9 atoms)\n2024-11-21 09:53:02,596 [MainThread  ] [INFO ]  Matching residues to input PDB structure. Alignment is:\nQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRT-----GPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPMRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSI\n2024-11-21 09:53:02,596 [MainThread  ] [INFO ]  Sequence identity (%): 98.8394584139265\n2024-11-21 09:53:02,597 [MainThread  ] [INFO ]  Gap less identity (%): 99.8046875\n2024-11-21 09:53:02,689 [MainThread  ] [INFO ]  Superimposing 512 aligned protein residues\n2024-11-21 09:53:02,699 [MainThread  ] [INFO ]  RMSD: 0.9696489859298703\n2024-11-21 09:53:02,699 [MainThread  ] [INFO ]  Saving transformed ligand coordinates\n2024-11-21 09:53:02,699 [MainThread  ] [INFO ]   \n2024-11-21 09:53:02,700 [MainThread  ] [INFO ]  ------------ Iteration #3 --------------\n2024-11-21 09:53:02,700 [MainThread  ] [INFO ]  Cluster member: 2vgg\n2024-11-21 09:53:03,033 [MainThread  ] [INFO ]  Ligand found: PGA  (9 atoms)\n2024-11-21 09:53:03,033 [MainThread  ] [INFO ]  Member accepted. Valid ligand found: PGA (9 atoms)\n2024-11-21 09:53:03,193 [MainThread  ] [INFO ]  Matching residues to input PDB structure. Alignment is:\n-----PAA---TFLEHLCLL-IDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGIL----ESEVELVKGSQ-LVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKI-PE-LVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGHSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSI\n2024-11-21 09:53:03,193 [MainThread  ] [INFO ]  Sequence identity (%): 96.71179883945841\n2024-11-21 09:53:03,193 [MainThread  ] [INFO ]  Gap less identity (%): 99.8003992015968\n2024-11-21 09:53:03,286 [MainThread  ] [INFO ]  Superimposing 501 aligned protein residues\n2024-11-21 09:53:03,296 [MainThread  ] [INFO ]  RMSD: 0.9420938087554689\n2024-11-21 09:53:03,296 [MainThread  ] [INFO ]  Saving transformed ligand coordinates\n2024-11-21 09:53:03,297 [MainThread  ] [INFO ]   \n2024-11-21 09:53:03,297 [MainThread  ] [INFO ]  ------------ Iteration #4 --------------\n2024-11-21 09:53:03,297 [MainThread  ] [INFO ]  Cluster member: 2vgi\n2024-11-21 09:53:03,656 [MainThread  ] [INFO ]  Ligand found: PGA  (9 atoms)\n2024-11-21 09:53:03,656 [MainThread  ] [INFO ]  Member accepted. Valid ligand found: PGA (9 atoms)\n2024-11-21 09:53:03,821 [MainThread  ] [INFO ]  Matching residues to input PDB structure. Alignment is:\nQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGIL----ESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSWYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSI\n2024-11-21 09:53:03,821 [MainThread  ] [INFO ]  Sequence identity (%): 99.03288201160541\n2024-11-21 09:53:03,821 [MainThread  ] [INFO ]  Gap less identity (%): 99.80506822612085\n2024-11-21 09:53:03,914 [MainThread  ] [INFO ]  Superimposing 513 aligned protein residues\n2024-11-21 09:53:03,925 [MainThread  ] [INFO ]  RMSD: 0.8869688489106153\n2024-11-21 09:53:03,925 [MainThread  ] [INFO ]  Saving transformed ligand coordinates\n2024-11-21 09:53:03,925 [MainThread  ] [INFO ]   \n2024-11-21 09:53:03,925 [MainThread  ] [INFO ]  ------------ Iteration #5 --------------\n2024-11-21 09:53:03,925 [MainThread  ] [INFO ]  Cluster member: 4ima\n2024-11-21 09:53:04,221 [MainThread  ] [INFO ]  Ligand PGA not found in 4ima cluster member, skipping this cluster\n2024-11-21 09:53:04,221 [MainThread  ] [INFO ]   \n2024-11-21 09:53:04,221 [MainThread  ] [INFO ]  ------------ Iteration #6 --------------\n2024-11-21 09:53:04,222 [MainThread  ] [INFO ]  Cluster member: 4ip7\n2024-11-21 09:53:04,663 [MainThread  ] [INFO ]  Ligand PGA not found in 4ip7 cluster member, skipping this cluster\n2024-11-21 09:53:04,663 [MainThread  ] [INFO ]   \n2024-11-21 09:53:04,663 [MainThread  ] [INFO ]  ----------------------------------------\n2024-11-21 09:53:04,663 [MainThread  ] [INFO ]  All transformed ligand coordinates saved, getting binding site residues\n2024-11-21 09:53:04,663 [MainThread  ] [INFO ]  Defining binding site residues as those 5.0\u00c5 around the 4 cluster superimposed ligands\n2024-11-21 09:53:04,673 [MainThread  ] [INFO ]  Writing binding site residues into /tmp/biobb/unitests_98/bindingsite/output_bindingsite.pdb\n2024-11-21 09:53:04,685 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_98/bindingsite/sandbox_14deb43e-4766-4232-8b69-47413a44dea4&amp;#x27;, &amp;#x27;d9ea599b-4693-43a9-9b61-6e70b62fe6ab&amp;#x27;]\n2024-11-21 09:53:04,685 [MainThread  ] [INFO ]  \nChecking if empty file: /tmp/biobb/unitests_98/bindingsite/output_bindingsite.pdb\nChecking RMSD between:\n     PDB_A: /tmp/biobb/unitests_98/bindingsite/output_bindingsite.pdb\n     PDB_B: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/reference/utils/ref_output_bindingsite.pdb\n     Ignoring HETAMT in RMSD\n     Ignoring Hydrogen atoms in RMSD\n     Atoms ALIGNED in PDB_A: 148\n     Atoms ALIGNED in PDB_B: 148\n     RMS: 4.749013470088786e-15\n     RMS_CUTOFF: 1\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Module: biobb_vs.utils.bindingsite Version: 5.0.0\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:82 /tmp/biobb/unitests_98/bindingsite/sandbox_14deb43e-4766-4232-8b69-47413a44dea4 directory successfully created\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/bindingsite.pdb to /tmp/biobb/unitests_98/bindingsite/sandbox_14deb43e-4766-4232-8b69-47413a44dea4\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/bindingsite.zip to /tmp/biobb/unitests_98/bindingsite/sandbox_14deb43e-4766-4232-8b69-47413a44dea4\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Loading input PDB structure /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/bindingsite.pdb\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Found 517 residues in /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/bindingsite.pdb\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Creating d9ea599b-4693-43a9-9b61-6e70b62fe6ab temporary folder\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:172 Extracting: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/bindingsite.zip\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:173 to:\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:174 [&amp;#x27;d9ea599b-4693-43a9-9b61-6e70b62fe6ab/2vgb.pdb&amp;#x27;, &amp;#x27;d9ea599b-4693-43a9-9b61-6e70b62fe6ab/2vgf.pdb&amp;#x27;, &amp;#x27;d9ea599b-4693-43a9-9b61-6e70b62fe6ab/2vgg.pdb&amp;#x27;, &amp;#x27;d9ea599b-4693-43a9-9b61-6e70b62fe6ab/2vgi.pdb&amp;#x27;, &amp;#x27;d9ea599b-4693-43a9-9b61-6e70b62fe6ab/4ima.pdb&amp;#x27;, &amp;#x27;d9ea599b-4693-43a9-9b61-6e70b62fe6ab/4ip7.pdb&amp;#x27;]\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Iterating on all clusters:\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409  \nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 ------------ Iteration #1 --------------\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Cluster member: 2vgb\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Ligand found: PGA  (9 atoms)\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Member accepted. Valid ligand found: PGA (9 atoms)\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Matching residues to input PDB structure. Alignment is:\nQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGI-----ESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSI\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Sequence identity (%): 99.03288201160541\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Gap less identity (%): 100.0\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Superimposing 512 aligned protein residues\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 RMSD: 0.9250969853133928\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Saving transformed ligand coordinates\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409  \nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 ------------ Iteration #2 --------------\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Cluster member: 2vgf\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Ligand found: PGA  (9 atoms)\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Member accepted. Valid ligand found: PGA (9 atoms)\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Matching residues to input PDB structure. Alignment is:\nQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRT-----GPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPMRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSI\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Sequence identity (%): 98.8394584139265\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Gap less identity (%): 99.8046875\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Superimposing 512 aligned protein residues\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 RMSD: 0.9696489859298703\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Saving transformed ligand coordinates\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409  \nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 ------------ Iteration #3 --------------\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Cluster member: 2vgg\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Ligand found: PGA  (9 atoms)\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Member accepted. Valid ligand found: PGA (9 atoms)\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Matching residues to input PDB structure. Alignment is:\n-----PAA---TFLEHLCLL-IDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGIL----ESEVELVKGSQ-LVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKI-PE-LVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGHSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSI\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Sequence identity (%): 96.71179883945841\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Gap less identity (%): 99.8003992015968\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Superimposing 501 aligned protein residues\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 RMSD: 0.9420938087554689\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Saving transformed ligand coordinates\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409  \nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 ------------ Iteration #4 --------------\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Cluster member: 2vgi\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Ligand found: PGA  (9 atoms)\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Member accepted. Valid ligand found: PGA (9 atoms)\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Matching residues to input PDB structure. Alignment is:\nQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGIL----ESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSWYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSI\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Sequence identity (%): 99.03288201160541\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Gap less identity (%): 99.80506822612085\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Superimposing 513 aligned protein residues\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 RMSD: 0.8869688489106153\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Saving transformed ligand coordinates\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409  \nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 ------------ Iteration #5 --------------\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Cluster member: 4ima\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Ligand PGA not found in 4ima cluster member, skipping this cluster\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409  \nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 ------------ Iteration #6 --------------\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Cluster member: 4ip7\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Ligand PGA not found in 4ip7 cluster member, skipping this cluster\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409  \nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 ----------------------------------------\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 All transformed ligand coordinates saved, getting binding site residues\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Defining binding site residues as those 5.0\u00c5 around the 4 cluster superimposed ligands\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Writing binding site residues into /tmp/biobb/unitests_98/bindingsite/output_bindingsite.pdb\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Removed: [&amp;#x27;/tmp/biobb/unitests_98/bindingsite/sandbox_14deb43e-4766-4232-8b69-47413a44dea4&amp;#x27;, &amp;#x27;d9ea599b-4693-43a9-9b61-6e70b62fe6ab&amp;#x27;]\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_98\n&#34;}], &#34;biobb_vs/test/unitests/test_utils/test_box.py::TestBox::test_box&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_vs/test/unitests/test_utils/test_box.py::TestBox::test_box&#34;, &#34;duration&#34;: &#34;29 ms&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_vs/test/unitests/test_utils/test_box.py::TestBox::test_box&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;29 ms&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-11-21 09:53:04,723 [MainThread  ] [INFO ]  Module: biobb_vs.utils.box Version: 5.0.0\n2024-11-21 09:53:04,723 [MainThread  ] [INFO ]  /tmp/biobb/unitests_98/box/sandbox_507c7d7f-f3ab-4ace-bacc-1951edc8dee9 directory successfully created\n2024-11-21 09:53:04,724 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/input_box.pqr to /tmp/biobb/unitests_98/box/sandbox_507c7d7f-f3ab-4ace-bacc-1951edc8dee9\n2024-11-21 09:53:04,724 [MainThread  ] [INFO ]  Loading pocket PQR selection from /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/input_box.pqr\n2024-11-21 09:53:04,724 [MainThread  ] [INFO ]  Binding site center (Angstroms):      4.853   -62.298   -38.437\n2024-11-21 09:53:04,724 [MainThread  ] [INFO ]  Adding 2.0 Angstroms offset\n2024-11-21 09:53:04,724 [MainThread  ] [INFO ]  Binding site size (Angstroms):        4.070     4.801     5.508\n2024-11-21 09:53:04,725 [MainThread  ] [INFO ]  Volume (cubic Angstroms): 861\n2024-11-21 09:53:04,725 [MainThread  ] [INFO ]  Adding box coordinates\n2024-11-21 09:53:04,725 [MainThread  ] [INFO ]  Saving output PDB file (with box setting annotations): /tmp/biobb/unitests_98/box/output_box.pdb\n2024-11-21 09:53:04,725 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_98/box/sandbox_507c7d7f-f3ab-4ace-bacc-1951edc8dee9&amp;#x27;]\n2024-11-21 09:53:04,725 [MainThread  ] [INFO ]  \nChecking if empty file: /tmp/biobb/unitests_98/box/output_box.pdb\nComparing: \n        File_A: /tmp/biobb/unitests_98/box/output_box.pdb\n        File_B: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/reference/utils/ref_output_box.pdb\n        File_A hash: b&amp;#x27;\\x07w\\x8d \\xde\\x1cwc(\\xf3\\x14&amp;amp;\\x90\\xa8JiC\\xd5\\x8f&amp;amp;\\xf6\\xf2a\\x17z\\x7fw\\xd1@Ds/&amp;#x27;\n        File_B hash: b&amp;#x27;\\x07w\\x8d \\xde\\x1cwc(\\xf3\\x14&amp;amp;\\x90\\xa8JiC\\xd5\\x8f&amp;amp;\\xf6\\xf2a\\x17z\\x7fw\\xd1@Ds/&amp;#x27;\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_98/box/box_log.out:file_utils.py:409 Module: biobb_vs.utils.box Version: 5.0.0\nINFO     /tmp/biobb/unitests_98/box/box_log.out:file_utils.py:82 /tmp/biobb/unitests_98/box/sandbox_507c7d7f-f3ab-4ace-bacc-1951edc8dee9 directory successfully created\nINFO     /tmp/biobb/unitests_98/box/box_log.out:file_utils.py:409 Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/input_box.pqr to /tmp/biobb/unitests_98/box/sandbox_507c7d7f-f3ab-4ace-bacc-1951edc8dee9\nINFO     /tmp/biobb/unitests_98/box/box_log.out:file_utils.py:409 Loading pocket PQR selection from /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/input_box.pqr\nINFO     /tmp/biobb/unitests_98/box/box_log.out:file_utils.py:409 Binding site center (Angstroms):      4.853   -62.298   -38.437\nINFO     /tmp/biobb/unitests_98/box/box_log.out:file_utils.py:409 Adding 2.0 Angstroms offset\nINFO     /tmp/biobb/unitests_98/box/box_log.out:file_utils.py:409 Binding site size (Angstroms):        4.070     4.801     5.508\nINFO     /tmp/biobb/unitests_98/box/box_log.out:file_utils.py:409 Volume (cubic Angstroms): 861\nINFO     /tmp/biobb/unitests_98/box/box_log.out:file_utils.py:409 Adding box coordinates\nINFO     /tmp/biobb/unitests_98/box/box_log.out:file_utils.py:409 Saving output PDB file (with box setting annotations): /tmp/biobb/unitests_98/box/output_box.pdb\nINFO     /tmp/biobb/unitests_98/box/box_log.out:file_utils.py:409 Removed: [&amp;#x27;/tmp/biobb/unitests_98/box/sandbox_507c7d7f-f3ab-4ace-bacc-1951edc8dee9&amp;#x27;]\nINFO     /tmp/biobb/unitests_98/box/box_log.out:file_utils.py:409\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_98\n&#34;}], &#34;biobb_vs/test/unitests/test_utils/test_box_residues.py::TestBoxResidues::test_box_residues&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_vs/test/unitests/test_utils/test_box_residues.py::TestBoxResidues::test_box_residues&#34;, &#34;duration&#34;: &#34;77 ms&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_vs/test/unitests/test_utils/test_box_residues.py::TestBoxResidues::test_box_residues&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;77 ms&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-11-21 09:53:04,751 [MainThread  ] [INFO ]  Module: biobb_vs.utils.box_residues Version: 5.0.0\n2024-11-21 09:53:04,752 [MainThread  ] [INFO ]  /tmp/biobb/unitests_98/box_residues/sandbox_370d10d2-b5ba-44ae-83d7-62e52cfb98e8 directory successfully created\n2024-11-21 09:53:04,752 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/input_box_residues.pdb to /tmp/biobb/unitests_98/box_residues/sandbox_370d10d2-b5ba-44ae-83d7-62e52cfb98e8\n2024-11-21 09:53:04,752 [MainThread  ] [INFO ]  Loading input PDB structure /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/input_box_residues.pdb\n2024-11-21 09:53:04,802 [MainThread  ] [INFO ]  Mapping residue structure into input structure\n2024-11-21 09:53:04,803 [MainThread  ] [INFO ]  Selection of residues successfully matched\n2024-11-21 09:53:04,803 [MainThread  ] [INFO ]  Binding site center (Angstroms):     -2.028   -54.362   -25.714\n2024-11-21 09:53:04,803 [MainThread  ] [INFO ]  Binding site size (Angstroms):        7.465    10.330    13.002\n2024-11-21 09:53:04,803 [MainThread  ] [INFO ]  Volume (cubic Angstroms): 8021\n2024-11-21 09:53:04,803 [MainThread  ] [INFO ]  Adding box coordinates\n2024-11-21 09:53:04,803 [MainThread  ] [INFO ]  Saving output PDB file (with box setting annotations): /tmp/biobb/unitests_98/box_residues/output_box_residues.pdb\n2024-11-21 09:53:04,804 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_98/box_residues/sandbox_370d10d2-b5ba-44ae-83d7-62e52cfb98e8&amp;#x27;]\nChecking if empty file: /tmp/biobb/unitests_98/box_residues/output_box_residues.pdb\nComparing: \n        File_A: /tmp/biobb/unitests_98/box_residues/output_box_residues.pdb\n        File_B: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/reference/utils/ref_output_box_residues.pdb\n        File_A hash: b&amp;#x27;\\xef\\x8a\\xceu\\x81\\xfe\\x9f\\xbb\\x92\\xabZA\\x96[\\x8d\\xa3\\xc6c\\x02\\xe4\\x90\\x07qg\\xc7\\x94\\x85,&amp;amp;f*g&amp;#x27;\n        File_B hash: b&amp;#x27;\\xef\\x8a\\xceu\\x81\\xfe\\x9f\\xbb\\x92\\xabZA\\x96[\\x8d\\xa3\\xc6c\\x02\\xe4\\x90\\x07qg\\xc7\\x94\\x85,&amp;amp;f*g&amp;#x27;\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_98/box_residues/box_residues_log.out:file_utils.py:409 Module: biobb_vs.utils.box_residues Version: 5.0.0\nINFO     /tmp/biobb/unitests_98/box_residues/box_residues_log.out:file_utils.py:82 /tmp/biobb/unitests_98/box_residues/sandbox_370d10d2-b5ba-44ae-83d7-62e52cfb98e8 directory successfully created\nINFO     /tmp/biobb/unitests_98/box_residues/box_residues_log.out:file_utils.py:409 Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/input_box_residues.pdb to /tmp/biobb/unitests_98/box_residues/sandbox_370d10d2-b5ba-44ae-83d7-62e52cfb98e8\nINFO     /tmp/biobb/unitests_98/box_residues/box_residues_log.out:file_utils.py:409 Loading input PDB structure /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/input_box_residues.pdb\nINFO     /tmp/biobb/unitests_98/box_residues/box_residues_log.out:file_utils.py:409 Mapping residue structure into input structure\nINFO     /tmp/biobb/unitests_98/box_residues/box_residues_log.out:file_utils.py:409 Selection of residues successfully matched\nINFO     /tmp/biobb/unitests_98/box_residues/box_residues_log.out:file_utils.py:409 Binding site center (Angstroms):     -2.028   -54.362   -25.714\nINFO     /tmp/biobb/unitests_98/box_residues/box_residues_log.out:file_utils.py:409 Binding site size (Angstroms):        7.465    10.330    13.002\nINFO     /tmp/biobb/unitests_98/box_residues/box_residues_log.out:file_utils.py:409 Volume (cubic Angstroms): 8021\nINFO     /tmp/biobb/unitests_98/box_residues/box_residues_log.out:file_utils.py:409 Adding box coordinates\nINFO     /tmp/biobb/unitests_98/box_residues/box_residues_log.out:file_utils.py:409 Saving output PDB file (with box setting annotations): /tmp/biobb/unitests_98/box_residues/output_box_residues.pdb\nINFO     /tmp/biobb/unitests_98/box_residues/box_residues_log.out:file_utils.py:409 Removed: [&amp;#x27;/tmp/biobb/unitests_98/box_residues/sandbox_370d10d2-b5ba-44ae-83d7-62e52cfb98e8&amp;#x27;]\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_98\n&#34;}], &#34;biobb_vs/test/unitests/test_utils/test_extract_model_pdbqt.py::TestExtractModelPDBQT::test_extract_model_pdbqt&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_vs/test/unitests/test_utils/test_extract_model_pdbqt.py::TestExtractModelPDBQT::test_extract_model_pdbqt&#34;, &#34;duration&#34;: &#34;28 ms&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_vs/test/unitests/test_utils/test_extract_model_pdbqt.py::TestExtractModelPDBQT::test_extract_model_pdbqt&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;28 ms&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-11-21 09:53:04,830 [MainThread  ] [INFO ]  Module: biobb_vs.utils.extract_model_pdbqt Version: 5.0.0\n2024-11-21 09:53:04,830 [MainThread  ] [INFO ]  /tmp/biobb/unitests_98/extract_model_pdbqt/sandbox_a9b0803e-88a5-4729-8b1f-57610866afc6 directory successfully created\n2024-11-21 09:53:04,830 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/models.pdbqt to /tmp/biobb/unitests_98/extract_model_pdbqt/sandbox_a9b0803e-88a5-4729-8b1f-57610866afc6\n2024-11-21 09:53:04,833 [MainThread  ] [INFO ]  Saving model 1 to /tmp/biobb/unitests_98/extract_model_pdbqt/output_extract.pdbqt\n2024-11-21 09:53:04,833 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_98/extract_model_pdbqt/sandbox_a9b0803e-88a5-4729-8b1f-57610866afc6&amp;#x27;]\n2024-11-21 09:53:04,833 [MainThread  ] [INFO ]  \nChecking if empty file: /tmp/biobb/unitests_98/extract_model_pdbqt/output_extract.pdbqt\nComparing: \n        File_A: /tmp/biobb/unitests_98/extract_model_pdbqt/output_extract.pdbqt\n        File_B: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/reference/utils/ref_extract_model.pdbqt\n        File_A hash: b&amp;#x27;\\xbf\\x80\\xf8\\xd1\\xcbo\\xde D%\\nQ\\xd7\\x02\\x93\\xf7y\\x82\\x97S\\xe6\\x96\\x84\\xd1u\\x89,\\xdc\\xfe\\xa4\\xe8]&amp;#x27;\n        File_B hash: b&amp;#x27;\\xbf\\x80\\xf8\\xd1\\xcbo\\xde D%\\nQ\\xd7\\x02\\x93\\xf7y\\x82\\x97S\\xe6\\x96\\x84\\xd1u\\x89,\\xdc\\xfe\\xa4\\xe8]&amp;#x27;\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_98/extract_model_pdbqt/extract_model_pdbqt_log.out:file_utils.py:409 Module: biobb_vs.utils.extract_model_pdbqt Version: 5.0.0\nINFO     /tmp/biobb/unitests_98/extract_model_pdbqt/extract_model_pdbqt_log.out:file_utils.py:82 /tmp/biobb/unitests_98/extract_model_pdbqt/sandbox_a9b0803e-88a5-4729-8b1f-57610866afc6 directory successfully created\nINFO     /tmp/biobb/unitests_98/extract_model_pdbqt/extract_model_pdbqt_log.out:file_utils.py:409 Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/models.pdbqt to /tmp/biobb/unitests_98/extract_model_pdbqt/sandbox_a9b0803e-88a5-4729-8b1f-57610866afc6\nINFO     /tmp/biobb/unitests_98/extract_model_pdbqt/extract_model_pdbqt_log.out:file_utils.py:409 Saving model 1 to /tmp/biobb/unitests_98/extract_model_pdbqt/output_extract.pdbqt\nINFO     /tmp/biobb/unitests_98/extract_model_pdbqt/extract_model_pdbqt_log.out:file_utils.py:409 Removed: [&amp;#x27;/tmp/biobb/unitests_98/extract_model_pdbqt/sandbox_a9b0803e-88a5-4729-8b1f-57610866afc6&amp;#x27;]\nINFO     /tmp/biobb/unitests_98/extract_model_pdbqt/extract_model_pdbqt_log.out:file_utils.py:409\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_98\n&#34;}], &#34;biobb_vs/test/unitests/test_vina/test_autodock_vina_run.py::TestAutoDockVinaRun::test_autodock_vina_run&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_vs/test/unitests/test_vina/test_autodock_vina_run.py::TestAutoDockVinaRun::test_autodock_vina_run&#34;, &#34;duration&#34;: &#34;00:00:16&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_vs/test/unitests/test_vina/test_autodock_vina_run.py::TestAutoDockVinaRun::test_autodock_vina_run&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;00:00:16&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-11-21 09:53:04,860 [MainThread  ] [INFO ]  Module: biobb_vs.vina.autodock_vina_run Version: 5.0.0\n2024-11-21 09:53:04,860 [MainThread  ] [INFO ]  /tmp/biobb/unitests_98/autodock_vina_run/sandbox_999bd1bb-d208-47c0-aa9f-3ea2dd23681e directory successfully created\n2024-11-21 09:53:04,860 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/vina/vina_ligand.pdbqt to /tmp/biobb/unitests_98/autodock_vina_run/sandbox_999bd1bb-d208-47c0-aa9f-3ea2dd23681e\n2024-11-21 09:53:04,861 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/vina/vina_receptor.pdbqt to /tmp/biobb/unitests_98/autodock_vina_run/sandbox_999bd1bb-d208-47c0-aa9f-3ea2dd23681e\n2024-11-21 09:53:04,863 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/vina/vina_box.pdb to /tmp/biobb/unitests_98/autodock_vina_run/sandbox_999bd1bb-d208-47c0-aa9f-3ea2dd23681e\n2024-11-21 09:53:04,863 [MainThread  ] [INFO ]  vina --ligand /tmp/biobb/unitests_98/autodock_vina_run/sandbox_999bd1bb-d208-47c0-aa9f-3ea2dd23681e/vina_ligand.pdbqt --receptor /tmp/biobb/unitests_98/autodock_vina_run/sandbox_999bd1bb-d208-47c0-aa9f-3ea2dd23681e/vina_receptor.pdbqt --center_x=7.293 --center_y=7.293 --center_z=-2.136 --size_x=16.319 --size_y=11.521 --size_z=13.047 --cpu 1 --exhaustiveness 8 --num_modes 9 --min_rmsd 1 --energy_range 3 --out /tmp/biobb/unitests_98/autodock_vina_run/sandbox_999bd1bb-d208-47c0-aa9f-3ea2dd23681e/output_pdbqt_path.pdbqt --verbosity 1 &amp;gt; /tmp/biobb/unitests_98/autodock_vina_run/sandbox_999bd1bb-d208-47c0-aa9f-3ea2dd23681e/output_log_path.log\n\n2024-11-21 09:53:20,610 [MainThread  ] [INFO ]  Executing: vina --ligand /tmp/biobb/unitests_98/autodock_vina_run/sandbox_999bd1bb-d208-47c...\n2024-11-21 09:53:20,610 [MainThread  ] [INFO ]  Exit code: 0\n2024-11-21 09:53:20,611 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_98/autodock_vina_run/sandbox_999bd1bb-d208-47c0-aa9f-3ea2dd23681e&amp;#x27;]\n2024-11-21 09:53:20,612 [MainThread  ] [INFO ]  \nChecking if empty file: /tmp/biobb/unitests_98/autodock_vina_run/output_pdbqt_path.pdbqt\nChecking if empty file: /tmp/biobb/unitests_98/autodock_vina_run/output_log_path.log\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_98/autodock_vina_run/autodock_vina_run_log.out:file_utils.py:409 Module: biobb_vs.vina.autodock_vina_run Version: 5.0.0\nINFO     /tmp/biobb/unitests_98/autodock_vina_run/autodock_vina_run_log.out:file_utils.py:82 /tmp/biobb/unitests_98/autodock_vina_run/sandbox_999bd1bb-d208-47c0-aa9f-3ea2dd23681e directory successfully created\nINFO     /tmp/biobb/unitests_98/autodock_vina_run/autodock_vina_run_log.out:file_utils.py:409 Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/vina/vina_ligand.pdbqt to /tmp/biobb/unitests_98/autodock_vina_run/sandbox_999bd1bb-d208-47c0-aa9f-3ea2dd23681e\nINFO     /tmp/biobb/unitests_98/autodock_vina_run/autodock_vina_run_log.out:file_utils.py:409 Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/vina/vina_receptor.pdbqt to /tmp/biobb/unitests_98/autodock_vina_run/sandbox_999bd1bb-d208-47c0-aa9f-3ea2dd23681e\nINFO     /tmp/biobb/unitests_98/autodock_vina_run/autodock_vina_run_log.out:file_utils.py:409 Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/vina/vina_box.pdb to /tmp/biobb/unitests_98/autodock_vina_run/sandbox_999bd1bb-d208-47c0-aa9f-3ea2dd23681e\nINFO     /tmp/biobb/unitests_98/autodock_vina_run/autodock_vina_run_log.out:cmd_wrapper.py:63 vina --ligand /tmp/biobb/unitests_98/autodock_vina_run/sandbox_999bd1bb-d208-47c0-aa9f-3ea2dd23681e/vina_ligand.pdbqt --receptor /tmp/biobb/unitests_98/autodock_vina_run/sandbox_999bd1bb-d208-47c0-aa9f-3ea2dd23681e/vina_receptor.pdbqt --center_x=7.293 --center_y=7.293 --center_z=-2.136 --size_x=16.319 --size_y=11.521 --size_z=13.047 --cpu 1 --exhaustiveness 8 --num_modes 9 --min_rmsd 1 --energy_range 3 --out /tmp/biobb/unitests_98/autodock_vina_run/sandbox_999bd1bb-d208-47c0-aa9f-3ea2dd23681e/output_pdbqt_path.pdbqt --verbosity 1 &amp;gt; /tmp/biobb/unitests_98/autodock_vina_run/sandbox_999bd1bb-d208-47c0-aa9f-3ea2dd23681e/output_log_path.log\n\nINFO     /tmp/biobb/unitests_98/autodock_vina_run/autodock_vina_run_log.out:cmd_wrapper.py:36 Executing: vina --ligand /tmp/biobb/unitests_98/autodock_vina_run/sandbox_999bd1bb-d208-47c...\nINFO     /tmp/biobb/unitests_98/autodock_vina_run/autodock_vina_run_log.out:cmd_wrapper.py:37 Exit code: 0\nINFO     /tmp/biobb/unitests_98/autodock_vina_run/autodock_vina_run_log.out:file_utils.py:409 Removed: [&amp;#x27;/tmp/biobb/unitests_98/autodock_vina_run/sandbox_999bd1bb-d208-47c0-aa9f-3ea2dd23681e&amp;#x27;]\nINFO     /tmp/biobb/unitests_98/autodock_vina_run/autodock_vina_run_log.out:file_utils.py:409\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_98\n&#34;}]}, &#34;renderCollapsed&#34;: [&#34;passed&#34;], &#34;initialSort&#34;: &#34;result&#34;, &#34;title&#34;: &#34;report.html&#34;}"></div>
+    <div id="data-container" data-jsonblob="{&#34;environment&#34;: {&#34;Python&#34;: &#34;3.11.10&#34;, &#34;Platform&#34;: &#34;Linux-5.4.0-200-generic-x86_64-with-glibc2.31&#34;, &#34;Packages&#34;: {&#34;pytest&#34;: &#34;8.3.3&#34;, &#34;pluggy&#34;: &#34;1.5.0&#34;}, &#34;Plugins&#34;: {&#34;metadata&#34;: &#34;3.1.1&#34;, &#34;cov&#34;: &#34;6.0.0&#34;, &#34;html&#34;: &#34;4.1.1&#34;}, &#34;CI&#34;: &#34;true&#34;}, &#34;tests&#34;: {&#34;biobb_vs/test/unitests/test_fpocket/test_fpocket_filter.py::TestFPocketFilter::test_fpocket_filter&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_vs/test/unitests/test_fpocket/test_fpocket_filter.py::TestFPocketFilter::test_fpocket_filter&#34;, &#34;duration&#34;: &#34;53 ms&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_vs/test/unitests/test_fpocket/test_fpocket_filter.py::TestFPocketFilter::test_fpocket_filter&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;53 ms&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-11-21 09:54:52,024 [MainThread  ] [INFO ]  Module: biobb_vs.fpocket.fpocket_filter Version: 5.0.0\n2024-11-21 09:54:52,024 [MainThread  ] [INFO ]  /tmp/biobb/unitests_98/fpocket_filter/sandbox_29fade85-8cc5-429b-8b9f-cb9a713490f5 directory successfully created\n2024-11-21 09:54:52,025 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/fpocket/input_pockets.zip to /tmp/biobb/unitests_98/fpocket_filter/sandbox_29fade85-8cc5-429b-8b9f-cb9a713490f5\n2024-11-21 09:54:52,025 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/fpocket/input_summary.json to /tmp/biobb/unitests_98/fpocket_filter/sandbox_29fade85-8cc5-429b-8b9f-cb9a713490f5\n2024-11-21 09:54:52,026 [MainThread  ] [INFO ]  Performing a search under the next parameters: score: [0.2, 1.0], druggability_score: [0.2, 0.9], volume: [100.0, 600.0]\n2024-11-21 09:54:52,026 [MainThread  ] [INFO ]  Found 4 matches:\n**********\npocket1\n**********\nscore: 0.896\ndruggability_score: 0.82\nvolume: 576.216\n\n**********\npocket2\n**********\nscore: 0.606\ndruggability_score: 0.56\nvolume: 368.749\n\n**********\npocket4\n**********\nscore: 0.359\ndruggability_score: 0.396\nvolume: 142.215\n\n**********\npocket7\n**********\nscore: 0.279\ndruggability_score: 0.218\nvolume: 327.622\n\n2024-11-21 09:54:52,026 [MainThread  ] [INFO ]  Creating 552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b temporary folder\n2024-11-21 09:54:52,029 [MainThread  ] [INFO ]  Extracting: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/fpocket/input_pockets.zip\n2024-11-21 09:54:52,029 [MainThread  ] [INFO ]  to:\n2024-11-21 09:54:52,029 [MainThread  ] [INFO ]  [&amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket10_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket10_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket11_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket11_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket12_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket12_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket1_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket1_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket2_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket2_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket3_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket3_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket4_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket4_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket5_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket5_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket6_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket6_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket7_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket7_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket8_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket8_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket9_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket9_vert.pqr&amp;#x27;]\n2024-11-21 09:54:52,029 [MainThread  ] [INFO ]  Creating /tmp/biobb/unitests_98/fpocket_filter/output_filter_pockets.zip output file\n2024-11-21 09:54:52,031 [MainThread  ] [INFO ]  Adding:\n2024-11-21 09:54:52,031 [MainThread  ] [INFO ]  [&amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket1_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket1_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket2_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket2_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket4_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket4_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket7_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket7_vert.pqr&amp;#x27;]\n2024-11-21 09:54:52,032 [MainThread  ] [INFO ]  to: /tmp/biobb/unitests_98/fpocket_filter/output_filter_pockets.zip\n2024-11-21 09:54:52,032 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_98/fpocket_filter/sandbox_29fade85-8cc5-429b-8b9f-cb9a713490f5&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b&amp;#x27;]\n2024-11-21 09:54:52,032 [MainThread  ] [INFO ]  \nChecking if empty file: /tmp/biobb/unitests_98/fpocket_filter/output_filter_pockets.zip\nThis is a ZIP comparison!\nUnzipping:\nCreating a unique_dir for: /tmp/biobb/unitests_98/fpocket_filter/output_filter_pockets.zip\nCreating a unique_dir for: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/reference/fpocket/ref_output_filter_pockets.zip\nChecking RMSD between:\n     PDB_A: 4d94950e-6865-4576-8156-9bcb8df3255c/pocket1_atm.pdb\n     PDB_B: 4bce5c3f-22c3-4f1d-9151-52fa60b89c18/pocket1_atm.pdb\n     Ignoring HETAMT in RMSD\n     Ignoring Hydrogen atoms in RMSD\n     Atoms ALIGNED in PDB_A: 54\n     Atoms ALIGNED in PDB_B: 54\n     RMS: 6.091987637433995e-16\n     RMS_CUTOFF: 1\nComparing: \n        File_A: 4d94950e-6865-4576-8156-9bcb8df3255c/pocket1_vert.pqr\n        File_B: 4bce5c3f-22c3-4f1d-9151-52fa60b89c18/pocket1_vert.pqr\n        File_A hash: b&amp;#x27;~\\xd7\\xaf\\xe7\\xb4\\xbd9$]\\xa9\\xe8\\xc1\\xa7\\x01\\xcdk43OJR\\x1e\\x8cf\\x19\\xbc`\\xdc\\x908\\x9af&amp;#x27;\n        File_B hash: b&amp;#x27;~\\xd7\\xaf\\xe7\\xb4\\xbd9$]\\xa9\\xe8\\xc1\\xa7\\x01\\xcdk43OJR\\x1e\\x8cf\\x19\\xbc`\\xdc\\x908\\x9af&amp;#x27;\nChecking RMSD between:\n     PDB_A: 4d94950e-6865-4576-8156-9bcb8df3255c/pocket2_atm.pdb\n     PDB_B: 4bce5c3f-22c3-4f1d-9151-52fa60b89c18/pocket2_atm.pdb\n     Ignoring HETAMT in RMSD\n     Ignoring Hydrogen atoms in RMSD\n     Atoms ALIGNED in PDB_A: 47\n     Atoms ALIGNED in PDB_B: 47\n     RMS: 8.412045032320183e-15\n     RMS_CUTOFF: 1\nComparing: \n        File_A: 4d94950e-6865-4576-8156-9bcb8df3255c/pocket2_vert.pqr\n        File_B: 4bce5c3f-22c3-4f1d-9151-52fa60b89c18/pocket2_vert.pqr\n        File_A hash: b&amp;#x27;\\xc0\\xd1\\x86\\xe2\\xe9p\\xcc\\x92a\\x80$\\xa6/\\xc2O\\x8e\\x96d)\\xc5QZ\\x9bx\\xa1\\xc6r4H\\xdc\\xe1Q&amp;#x27;\n        File_B hash: b&amp;#x27;\\xc0\\xd1\\x86\\xe2\\xe9p\\xcc\\x92a\\x80$\\xa6/\\xc2O\\x8e\\x96d)\\xc5QZ\\x9bx\\xa1\\xc6r4H\\xdc\\xe1Q&amp;#x27;\nChecking RMSD between:\n     PDB_A: 4d94950e-6865-4576-8156-9bcb8df3255c/pocket4_atm.pdb\n     PDB_B: 4bce5c3f-22c3-4f1d-9151-52fa60b89c18/pocket4_atm.pdb\n     Ignoring HETAMT in RMSD\n     Ignoring Hydrogen atoms in RMSD\n     Atoms ALIGNED in PDB_A: 25\n     Atoms ALIGNED in PDB_B: 25\n     RMS: 3.796962744218036e-15\n     RMS_CUTOFF: 1\nComparing: \n        File_A: 4d94950e-6865-4576-8156-9bcb8df3255c/pocket4_vert.pqr\n        File_B: 4bce5c3f-22c3-4f1d-9151-52fa60b89c18/pocket4_vert.pqr\n        File_A hash: b&amp;#x27;\\xaa1-aO#\\x87?\\x1a\\x18tH)\\x93\\x10\\x82\\x814\\xc7\\xca\\x8bL\\xae\\xd9\\xfa\\xe0l\\xcd-\\xf4\\xc26&amp;#x27;\n        File_B hash: b&amp;#x27;\\xaa1-aO#\\x87?\\x1a\\x18tH)\\x93\\x10\\x82\\x814\\xc7\\xca\\x8bL\\xae\\xd9\\xfa\\xe0l\\xcd-\\xf4\\xc26&amp;#x27;\nChecking RMSD between:\n     PDB_A: 4d94950e-6865-4576-8156-9bcb8df3255c/pocket7_atm.pdb\n     PDB_B: 4bce5c3f-22c3-4f1d-9151-52fa60b89c18/pocket7_atm.pdb\n     Ignoring HETAMT in RMSD\n     Ignoring Hydrogen atoms in RMSD\n     Atoms ALIGNED in PDB_A: 31\n     Atoms ALIGNED in PDB_B: 31\n     RMS: 3.8222859690969964e-15\n     RMS_CUTOFF: 1\nComparing: \n        File_A: 4d94950e-6865-4576-8156-9bcb8df3255c/pocket7_vert.pqr\n        File_B: 4bce5c3f-22c3-4f1d-9151-52fa60b89c18/pocket7_vert.pqr\n        File_A hash: b&amp;#x27;\\xcd\\r\\xc1\\xcf\\x02\\xcb\\x05\\xaa\\x97\\xcfWmr\\x88m\\xa0\\xe4\\x97\\x0c\\xd1\\xc4\\xe3\\xca\\xed\\x99\\xbf\\xf0\\xbf\\xf3\\x88\\x1eO&amp;#x27;\n        File_B hash: b&amp;#x27;\\xcd\\r\\xc1\\xcf\\x02\\xcb\\x05\\xaa\\x97\\xcfWmr\\x88m\\xa0\\xe4\\x97\\x0c\\xd1\\xc4\\xe3\\xca\\xed\\x99\\xbf\\xf0\\xbf\\xf3\\x88\\x1eO&amp;#x27;\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:409 Module: biobb_vs.fpocket.fpocket_filter Version: 5.0.0\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:82 /tmp/biobb/unitests_98/fpocket_filter/sandbox_29fade85-8cc5-429b-8b9f-cb9a713490f5 directory successfully created\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:409 Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/fpocket/input_pockets.zip to /tmp/biobb/unitests_98/fpocket_filter/sandbox_29fade85-8cc5-429b-8b9f-cb9a713490f5\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:409 Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/fpocket/input_summary.json to /tmp/biobb/unitests_98/fpocket_filter/sandbox_29fade85-8cc5-429b-8b9f-cb9a713490f5\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:409 Performing a search under the next parameters: score: [0.2, 1.0], druggability_score: [0.2, 0.9], volume: [100.0, 600.0]\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:409 Found 4 matches:\n**********\npocket1\n**********\nscore: 0.896\ndruggability_score: 0.82\nvolume: 576.216\n\n**********\npocket2\n**********\nscore: 0.606\ndruggability_score: 0.56\nvolume: 368.749\n\n**********\npocket4\n**********\nscore: 0.359\ndruggability_score: 0.396\nvolume: 142.215\n\n**********\npocket7\n**********\nscore: 0.279\ndruggability_score: 0.218\nvolume: 327.622\n\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:409 Creating 552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b temporary folder\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:172 Extracting: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/fpocket/input_pockets.zip\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:173 to:\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:174 [&amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket10_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket10_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket11_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket11_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket12_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket12_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket1_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket1_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket2_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket2_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket3_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket3_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket4_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket4_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket5_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket5_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket6_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket6_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket7_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket7_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket8_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket8_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket9_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket9_vert.pqr&amp;#x27;]\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:409 Creating /tmp/biobb/unitests_98/fpocket_filter/output_filter_pockets.zip output file\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:148 Adding:\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:149 [&amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket1_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket1_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket2_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket2_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket4_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket4_vert.pqr&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket7_atm.pdb&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b/pocket7_vert.pqr&amp;#x27;]\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:150 to: /tmp/biobb/unitests_98/fpocket_filter/output_filter_pockets.zip\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:409 Removed: [&amp;#x27;/tmp/biobb/unitests_98/fpocket_filter/sandbox_29fade85-8cc5-429b-8b9f-cb9a713490f5&amp;#x27;, &amp;#x27;552f0c9d-c8eb-4c94-bdc9-3eb20702bf7b&amp;#x27;]\nINFO     /tmp/biobb/unitests_98/fpocket_filter/fpocket_filter_log.out:file_utils.py:409\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_98\n&#34;}], &#34;biobb_vs/test/unitests/test_fpocket/test_fpocket_run.py::TestFPocketRun::test_fpocket_run&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_vs/test/unitests/test_fpocket/test_fpocket_run.py::TestFPocketRun::test_fpocket_run&#34;, &#34;duration&#34;: &#34;00:00:01&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_vs/test/unitests/test_fpocket/test_fpocket_run.py::TestFPocketRun::test_fpocket_run&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;00:00:01&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-11-21 09:54:52,084 [MainThread  ] [INFO ]  Module: biobb_vs.fpocket.fpocket_run Version: 5.0.0\n2024-11-21 09:54:52,084 [MainThread  ] [INFO ]  /tmp/biobb/unitests_98/fpocket_run/sandbox_9db79811-34e0-4ba2-bc33-7d5eac017c96 directory successfully created\n2024-11-21 09:54:52,085 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/fpocket/fpocket_input.pdb to /tmp/biobb/unitests_98/fpocket_run/sandbox_9db79811-34e0-4ba2-bc33-7d5eac017c96\n2024-11-21 09:54:52,085 [MainThread  ] [INFO ]  Creating dbf745d4-57ad-48ee-b676-52e2e7e52cab temporary folder\n2024-11-21 09:54:52,085 [MainThread  ] [INFO ]  Executing fpocket\n2024-11-21 09:54:52,085 [MainThread  ] [INFO ]  fpocket -f dbf745d4-57ad-48ee-b676-52e2e7e52cab/input.pdb -m 3 -M 6 -i 35\n\n2024-11-21 09:54:53,067 [MainThread  ] [INFO ]  Executing: fpocket -f dbf745d4-57ad-48ee-b676-52e2e7e52cab/input.pdb -m 3 -M 6 -i 35...\n2024-11-21 09:54:53,067 [MainThread  ] [INFO ]  Exit code: 0\n2024-11-21 09:54:53,067 [MainThread  ] [INFO ]  ***** POCKET HUNTING BEGINS ***** \n***** POCKET HUNTING ENDS ***** \n\n2024-11-21 09:54:53,069 [MainThread  ] [INFO ]  12 pockets found\n2024-11-21 09:54:53,069 [MainThread  ] [INFO ]  Sorting output data by druggability_score\n2024-11-21 09:54:53,072 [MainThread  ] [INFO ]  Adding:\n2024-11-21 09:54:53,072 [MainThread  ] [INFO ]  [&amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket10_atm.pdb&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket10_vert.pqr&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket11_atm.pdb&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket11_vert.pqr&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket12_atm.pdb&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket12_vert.pqr&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket1_atm.pdb&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket1_vert.pqr&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket2_atm.pdb&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket2_vert.pqr&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket3_atm.pdb&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket3_vert.pqr&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket4_atm.pdb&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket4_vert.pqr&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket5_atm.pdb&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket5_vert.pqr&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket6_atm.pdb&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket6_vert.pqr&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket7_atm.pdb&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket7_vert.pqr&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket8_atm.pdb&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket8_vert.pqr&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket9_atm.pdb&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket9_vert.pqr&amp;#x27;]\n2024-11-21 09:54:53,072 [MainThread  ] [INFO ]  to: /tmp/biobb/unitests_98/fpocket_run/output_pockets.zip\n2024-11-21 09:54:53,072 [MainThread  ] [INFO ]  Saving summary to /tmp/biobb/unitests_98/fpocket_run/output_summary.json file\n2024-11-21 09:54:53,074 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_98/fpocket_run/sandbox_9db79811-34e0-4ba2-bc33-7d5eac017c96&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab&amp;#x27;]\nChecking if empty file: /tmp/biobb/unitests_98/fpocket_run/output_pockets.zip\nChecking if empty file: /tmp/biobb/unitests_98/fpocket_run/output_summary.json\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:file_utils.py:409 Module: biobb_vs.fpocket.fpocket_run Version: 5.0.0\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:file_utils.py:82 /tmp/biobb/unitests_98/fpocket_run/sandbox_9db79811-34e0-4ba2-bc33-7d5eac017c96 directory successfully created\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:file_utils.py:409 Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/fpocket/fpocket_input.pdb to /tmp/biobb/unitests_98/fpocket_run/sandbox_9db79811-34e0-4ba2-bc33-7d5eac017c96\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:file_utils.py:409 Creating dbf745d4-57ad-48ee-b676-52e2e7e52cab temporary folder\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:file_utils.py:409 Executing fpocket\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:cmd_wrapper.py:63 fpocket -f dbf745d4-57ad-48ee-b676-52e2e7e52cab/input.pdb -m 3 -M 6 -i 35\n\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:cmd_wrapper.py:36 Executing: fpocket -f dbf745d4-57ad-48ee-b676-52e2e7e52cab/input.pdb -m 3 -M 6 -i 35...\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:cmd_wrapper.py:37 Exit code: 0\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:cmd_wrapper.py:41 ***** POCKET HUNTING BEGINS ***** \n***** POCKET HUNTING ENDS ***** \n\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:file_utils.py:409 12 pockets found\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:file_utils.py:409 Sorting output data by druggability_score\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:file_utils.py:148 Adding:\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:file_utils.py:149 [&amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket10_atm.pdb&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket10_vert.pqr&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket11_atm.pdb&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket11_vert.pqr&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket12_atm.pdb&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket12_vert.pqr&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket1_atm.pdb&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket1_vert.pqr&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket2_atm.pdb&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket2_vert.pqr&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket3_atm.pdb&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket3_vert.pqr&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket4_atm.pdb&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket4_vert.pqr&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket5_atm.pdb&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket5_vert.pqr&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket6_atm.pdb&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket6_vert.pqr&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket7_atm.pdb&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket7_vert.pqr&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket8_atm.pdb&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket8_vert.pqr&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket9_atm.pdb&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab/input_out/pockets/pocket9_vert.pqr&amp;#x27;]\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:file_utils.py:150 to: /tmp/biobb/unitests_98/fpocket_run/output_pockets.zip\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:file_utils.py:409 Saving summary to /tmp/biobb/unitests_98/fpocket_run/output_summary.json file\nINFO     /tmp/biobb/unitests_98/fpocket_run/fpocket_run_log.out:file_utils.py:409 Removed: [&amp;#x27;/tmp/biobb/unitests_98/fpocket_run/sandbox_9db79811-34e0-4ba2-bc33-7d5eac017c96&amp;#x27;, &amp;#x27;dbf745d4-57ad-48ee-b676-52e2e7e52cab&amp;#x27;]\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_98\n&#34;}], &#34;biobb_vs/test/unitests/test_fpocket/test_fpocket_select.py::TestFPocketSelect::test_fpocket_select&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_vs/test/unitests/test_fpocket/test_fpocket_select.py::TestFPocketSelect::test_fpocket_select&#34;, &#34;duration&#34;: &#34;31 ms&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_vs/test/unitests/test_fpocket/test_fpocket_select.py::TestFPocketSelect::test_fpocket_select&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;31 ms&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-11-21 09:54:53,099 [MainThread  ] [INFO ]  Module: biobb_vs.fpocket.fpocket_select Version: 5.0.0\n2024-11-21 09:54:53,099 [MainThread  ] [INFO ]  /tmp/biobb/unitests_98/fpocket_select/sandbox_58f1dd24-bc90-41c7-a3b5-36b2a9dcf9ad directory successfully created\n2024-11-21 09:54:53,099 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/fpocket/input_pockets.zip to /tmp/biobb/unitests_98/fpocket_select/sandbox_58f1dd24-bc90-41c7-a3b5-36b2a9dcf9ad\n2024-11-21 09:54:53,100 [MainThread  ] [INFO ]  Creating ff5e5282-2a46-41a2-af65-da760be7cb6f temporary folder\n2024-11-21 09:54:53,102 [MainThread  ] [INFO ]  Extracting: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/fpocket/input_pockets.zip\n2024-11-21 09:54:53,102 [MainThread  ] [INFO ]  to:\n2024-11-21 09:54:53,102 [MainThread  ] [INFO ]  [&amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket10_atm.pdb&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket10_vert.pqr&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket11_atm.pdb&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket11_vert.pqr&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket12_atm.pdb&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket12_vert.pqr&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket1_atm.pdb&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket1_vert.pqr&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket2_atm.pdb&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket2_vert.pqr&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket3_atm.pdb&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket3_vert.pqr&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket4_atm.pdb&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket4_vert.pqr&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket5_atm.pdb&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket5_vert.pqr&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket6_atm.pdb&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket6_vert.pqr&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket7_atm.pdb&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket7_vert.pqr&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket8_atm.pdb&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket8_vert.pqr&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket9_atm.pdb&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket9_vert.pqr&amp;#x27;]\n2024-11-21 09:54:53,102 [MainThread  ] [INFO ]  Saving /tmp/biobb/unitests_98/fpocket_select/output_pocket.pdb file\n2024-11-21 09:54:53,103 [MainThread  ] [INFO ]  Saving /tmp/biobb/unitests_98/fpocket_select/output_pocket.pqr file\n2024-11-21 09:54:53,103 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_98/fpocket_select/sandbox_58f1dd24-bc90-41c7-a3b5-36b2a9dcf9ad&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f&amp;#x27;]\n2024-11-21 09:54:53,103 [MainThread  ] [INFO ]  \nChecking if empty file: /tmp/biobb/unitests_98/fpocket_select/output_pocket.pdb\nChecking RMSD between:\n     PDB_A: /tmp/biobb/unitests_98/fpocket_select/output_pocket.pdb\n     PDB_B: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/reference/fpocket/ref_output_pocket.pdb\n     Ignoring HETAMT in RMSD\n     Ignoring Hydrogen atoms in RMSD\n     Atoms ALIGNED in PDB_A: 25\n     Atoms ALIGNED in PDB_B: 25\n     RMS: 3.796962744218036e-15\n     RMS_CUTOFF: 1\nChecking if empty file: /tmp/biobb/unitests_98/fpocket_select/output_pocket.pqr\nComparing: \n        File_A: /tmp/biobb/unitests_98/fpocket_select/output_pocket.pqr\n        File_B: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/reference/fpocket/ref_output_pocket.pqr\n        File_A hash: b&amp;#x27;\\xaa1-aO#\\x87?\\x1a\\x18tH)\\x93\\x10\\x82\\x814\\xc7\\xca\\x8bL\\xae\\xd9\\xfa\\xe0l\\xcd-\\xf4\\xc26&amp;#x27;\n        File_B hash: b&amp;#x27;\\xaa1-aO#\\x87?\\x1a\\x18tH)\\x93\\x10\\x82\\x814\\xc7\\xca\\x8bL\\xae\\xd9\\xfa\\xe0l\\xcd-\\xf4\\xc26&amp;#x27;\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_98/fpocket_select/fpocket_select_log.out:file_utils.py:409 Module: biobb_vs.fpocket.fpocket_select Version: 5.0.0\nINFO     /tmp/biobb/unitests_98/fpocket_select/fpocket_select_log.out:file_utils.py:82 /tmp/biobb/unitests_98/fpocket_select/sandbox_58f1dd24-bc90-41c7-a3b5-36b2a9dcf9ad directory successfully created\nINFO     /tmp/biobb/unitests_98/fpocket_select/fpocket_select_log.out:file_utils.py:409 Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/fpocket/input_pockets.zip to /tmp/biobb/unitests_98/fpocket_select/sandbox_58f1dd24-bc90-41c7-a3b5-36b2a9dcf9ad\nINFO     /tmp/biobb/unitests_98/fpocket_select/fpocket_select_log.out:file_utils.py:409 Creating ff5e5282-2a46-41a2-af65-da760be7cb6f temporary folder\nINFO     /tmp/biobb/unitests_98/fpocket_select/fpocket_select_log.out:file_utils.py:172 Extracting: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/fpocket/input_pockets.zip\nINFO     /tmp/biobb/unitests_98/fpocket_select/fpocket_select_log.out:file_utils.py:173 to:\nINFO     /tmp/biobb/unitests_98/fpocket_select/fpocket_select_log.out:file_utils.py:174 [&amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket10_atm.pdb&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket10_vert.pqr&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket11_atm.pdb&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket11_vert.pqr&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket12_atm.pdb&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket12_vert.pqr&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket1_atm.pdb&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket1_vert.pqr&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket2_atm.pdb&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket2_vert.pqr&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket3_atm.pdb&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket3_vert.pqr&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket4_atm.pdb&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket4_vert.pqr&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket5_atm.pdb&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket5_vert.pqr&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket6_atm.pdb&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket6_vert.pqr&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket7_atm.pdb&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket7_vert.pqr&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket8_atm.pdb&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket8_vert.pqr&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket9_atm.pdb&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f/pocket9_vert.pqr&amp;#x27;]\nINFO     /tmp/biobb/unitests_98/fpocket_select/fpocket_select_log.out:file_utils.py:409 Saving /tmp/biobb/unitests_98/fpocket_select/output_pocket.pdb file\nINFO     /tmp/biobb/unitests_98/fpocket_select/fpocket_select_log.out:file_utils.py:409 Saving /tmp/biobb/unitests_98/fpocket_select/output_pocket.pqr file\nINFO     /tmp/biobb/unitests_98/fpocket_select/fpocket_select_log.out:file_utils.py:409 Removed: [&amp;#x27;/tmp/biobb/unitests_98/fpocket_select/sandbox_58f1dd24-bc90-41c7-a3b5-36b2a9dcf9ad&amp;#x27;, &amp;#x27;ff5e5282-2a46-41a2-af65-da760be7cb6f&amp;#x27;]\nINFO     /tmp/biobb/unitests_98/fpocket_select/fpocket_select_log.out:file_utils.py:409\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_98\n&#34;}], &#34;biobb_vs/test/unitests/test_utils/test_bindingsite.py::TestBindingSite::test_bindingsite&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_vs/test/unitests/test_utils/test_bindingsite.py::TestBindingSite::test_bindingsite&#34;, &#34;duration&#34;: &#34;00:00:03&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_vs/test/unitests/test_utils/test_bindingsite.py::TestBindingSite::test_bindingsite&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;00:00:03&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-11-21 09:54:53,131 [MainThread  ] [INFO ]  Module: biobb_vs.utils.bindingsite Version: 5.0.0\n2024-11-21 09:54:53,131 [MainThread  ] [INFO ]  /tmp/biobb/unitests_98/bindingsite/sandbox_f7f7caef-9106-48e1-b213-52f083ca6453 directory successfully created\n2024-11-21 09:54:53,131 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/bindingsite.pdb to /tmp/biobb/unitests_98/bindingsite/sandbox_f7f7caef-9106-48e1-b213-52f083ca6453\n2024-11-21 09:54:53,136 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/bindingsite.zip to /tmp/biobb/unitests_98/bindingsite/sandbox_f7f7caef-9106-48e1-b213-52f083ca6453\n2024-11-21 09:54:53,137 [MainThread  ] [INFO ]  Loading input PDB structure /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/bindingsite.pdb\n2024-11-21 09:54:53,194 [MainThread  ] [INFO ]  Found 517 residues in /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/bindingsite.pdb\n2024-11-21 09:54:53,194 [MainThread  ] [INFO ]  Creating 4cddafa3-3e38-441d-bb1f-9b7b2a232bb4 temporary folder\n2024-11-21 09:54:53,206 [MainThread  ] [INFO ]  Extracting: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/bindingsite.zip\n2024-11-21 09:54:53,207 [MainThread  ] [INFO ]  to:\n2024-11-21 09:54:53,207 [MainThread  ] [INFO ]  [&amp;#x27;4cddafa3-3e38-441d-bb1f-9b7b2a232bb4/2vgb.pdb&amp;#x27;, &amp;#x27;4cddafa3-3e38-441d-bb1f-9b7b2a232bb4/2vgf.pdb&amp;#x27;, &amp;#x27;4cddafa3-3e38-441d-bb1f-9b7b2a232bb4/2vgg.pdb&amp;#x27;, &amp;#x27;4cddafa3-3e38-441d-bb1f-9b7b2a232bb4/2vgi.pdb&amp;#x27;, &amp;#x27;4cddafa3-3e38-441d-bb1f-9b7b2a232bb4/4ima.pdb&amp;#x27;, &amp;#x27;4cddafa3-3e38-441d-bb1f-9b7b2a232bb4/4ip7.pdb&amp;#x27;]\n2024-11-21 09:54:53,207 [MainThread  ] [INFO ]  Iterating on all clusters:\n2024-11-21 09:54:53,207 [MainThread  ] [INFO ]   \n2024-11-21 09:54:53,207 [MainThread  ] [INFO ]  ------------ Iteration #1 --------------\n2024-11-21 09:54:53,207 [MainThread  ] [INFO ]  Cluster member: 2vgb\n2024-11-21 09:54:53,448 [MainThread  ] [INFO ]  Ligand found: PGA  (9 atoms)\n2024-11-21 09:54:53,542 [MainThread  ] [INFO ]  Member accepted. Valid ligand found: PGA (9 atoms)\n2024-11-21 09:54:53,705 [MainThread  ] [INFO ]  Matching residues to input PDB structure. Alignment is:\nQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGI-----ESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSI\n2024-11-21 09:54:53,705 [MainThread  ] [INFO ]  Sequence identity (%): 99.03288201160541\n2024-11-21 09:54:53,706 [MainThread  ] [INFO ]  Gap less identity (%): 100.0\n2024-11-21 09:54:53,805 [MainThread  ] [INFO ]  Superimposing 512 aligned protein residues\n2024-11-21 09:54:53,815 [MainThread  ] [INFO ]  RMSD: 0.9250969853133928\n2024-11-21 09:54:53,815 [MainThread  ] [INFO ]  Saving transformed ligand coordinates\n2024-11-21 09:54:53,815 [MainThread  ] [INFO ]   \n2024-11-21 09:54:53,815 [MainThread  ] [INFO ]  ------------ Iteration #2 --------------\n2024-11-21 09:54:53,816 [MainThread  ] [INFO ]  Cluster member: 2vgf\n2024-11-21 09:54:54,066 [MainThread  ] [INFO ]  Ligand found: PGA  (9 atoms)\n2024-11-21 09:54:54,066 [MainThread  ] [INFO ]  Member accepted. Valid ligand found: PGA (9 atoms)\n2024-11-21 09:54:54,225 [MainThread  ] [INFO ]  Matching residues to input PDB structure. Alignment is:\nQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRT-----GPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPMRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSI\n2024-11-21 09:54:54,226 [MainThread  ] [INFO ]  Sequence identity (%): 98.8394584139265\n2024-11-21 09:54:54,226 [MainThread  ] [INFO ]  Gap less identity (%): 99.8046875\n2024-11-21 09:54:54,324 [MainThread  ] [INFO ]  Superimposing 512 aligned protein residues\n2024-11-21 09:54:54,335 [MainThread  ] [INFO ]  RMSD: 0.9696489859298703\n2024-11-21 09:54:54,335 [MainThread  ] [INFO ]  Saving transformed ligand coordinates\n2024-11-21 09:54:54,335 [MainThread  ] [INFO ]   \n2024-11-21 09:54:54,335 [MainThread  ] [INFO ]  ------------ Iteration #3 --------------\n2024-11-21 09:54:54,335 [MainThread  ] [INFO ]  Cluster member: 2vgg\n2024-11-21 09:54:54,599 [MainThread  ] [INFO ]  Ligand found: PGA  (9 atoms)\n2024-11-21 09:54:54,600 [MainThread  ] [INFO ]  Member accepted. Valid ligand found: PGA (9 atoms)\n2024-11-21 09:54:54,754 [MainThread  ] [INFO ]  Matching residues to input PDB structure. Alignment is:\n-----PAA---TFLEHLCLL-IDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGIL----ESEVELVKGSQ-LVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKI-PE-LVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGHSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSI\n2024-11-21 09:54:54,754 [MainThread  ] [INFO ]  Sequence identity (%): 96.71179883945841\n2024-11-21 09:54:54,755 [MainThread  ] [INFO ]  Gap less identity (%): 99.8003992015968\n2024-11-21 09:54:54,853 [MainThread  ] [INFO ]  Superimposing 501 aligned protein residues\n2024-11-21 09:54:54,863 [MainThread  ] [INFO ]  RMSD: 0.9420938087554689\n2024-11-21 09:54:54,864 [MainThread  ] [INFO ]  Saving transformed ligand coordinates\n2024-11-21 09:54:54,864 [MainThread  ] [INFO ]   \n2024-11-21 09:54:54,864 [MainThread  ] [INFO ]  ------------ Iteration #4 --------------\n2024-11-21 09:54:54,864 [MainThread  ] [INFO ]  Cluster member: 2vgi\n2024-11-21 09:54:55,146 [MainThread  ] [INFO ]  Ligand found: PGA  (9 atoms)\n2024-11-21 09:54:55,146 [MainThread  ] [INFO ]  Member accepted. Valid ligand found: PGA (9 atoms)\n2024-11-21 09:54:55,306 [MainThread  ] [INFO ]  Matching residues to input PDB structure. Alignment is:\nQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGIL----ESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSWYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSI\n2024-11-21 09:54:55,307 [MainThread  ] [INFO ]  Sequence identity (%): 99.03288201160541\n2024-11-21 09:54:55,307 [MainThread  ] [INFO ]  Gap less identity (%): 99.80506822612085\n2024-11-21 09:54:55,405 [MainThread  ] [INFO ]  Superimposing 513 aligned protein residues\n2024-11-21 09:54:55,416 [MainThread  ] [INFO ]  RMSD: 0.8869688489106153\n2024-11-21 09:54:55,416 [MainThread  ] [INFO ]  Saving transformed ligand coordinates\n2024-11-21 09:54:55,416 [MainThread  ] [INFO ]   \n2024-11-21 09:54:55,416 [MainThread  ] [INFO ]  ------------ Iteration #5 --------------\n2024-11-21 09:54:55,416 [MainThread  ] [INFO ]  Cluster member: 4ima\n2024-11-21 09:54:55,647 [MainThread  ] [INFO ]  Ligand PGA not found in 4ima cluster member, skipping this cluster\n2024-11-21 09:54:55,647 [MainThread  ] [INFO ]   \n2024-11-21 09:54:55,647 [MainThread  ] [INFO ]  ------------ Iteration #6 --------------\n2024-11-21 09:54:55,647 [MainThread  ] [INFO ]  Cluster member: 4ip7\n2024-11-21 09:54:55,998 [MainThread  ] [INFO ]  Ligand PGA not found in 4ip7 cluster member, skipping this cluster\n2024-11-21 09:54:55,998 [MainThread  ] [INFO ]   \n2024-11-21 09:54:55,998 [MainThread  ] [INFO ]  ----------------------------------------\n2024-11-21 09:54:55,998 [MainThread  ] [INFO ]  All transformed ligand coordinates saved, getting binding site residues\n2024-11-21 09:54:55,998 [MainThread  ] [INFO ]  Defining binding site residues as those 5.0\u00c5 around the 4 cluster superimposed ligands\n2024-11-21 09:54:56,009 [MainThread  ] [INFO ]  Writing binding site residues into /tmp/biobb/unitests_98/bindingsite/output_bindingsite.pdb\n2024-11-21 09:54:56,020 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_98/bindingsite/sandbox_f7f7caef-9106-48e1-b213-52f083ca6453&amp;#x27;, &amp;#x27;4cddafa3-3e38-441d-bb1f-9b7b2a232bb4&amp;#x27;]\n2024-11-21 09:54:56,020 [MainThread  ] [INFO ]  \nChecking if empty file: /tmp/biobb/unitests_98/bindingsite/output_bindingsite.pdb\nChecking RMSD between:\n     PDB_A: /tmp/biobb/unitests_98/bindingsite/output_bindingsite.pdb\n     PDB_B: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/reference/utils/ref_output_bindingsite.pdb\n     Ignoring HETAMT in RMSD\n     Ignoring Hydrogen atoms in RMSD\n     Atoms ALIGNED in PDB_A: 148\n     Atoms ALIGNED in PDB_B: 148\n     RMS: 4.749013470088786e-15\n     RMS_CUTOFF: 1\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Module: biobb_vs.utils.bindingsite Version: 5.0.0\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:82 /tmp/biobb/unitests_98/bindingsite/sandbox_f7f7caef-9106-48e1-b213-52f083ca6453 directory successfully created\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/bindingsite.pdb to /tmp/biobb/unitests_98/bindingsite/sandbox_f7f7caef-9106-48e1-b213-52f083ca6453\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/bindingsite.zip to /tmp/biobb/unitests_98/bindingsite/sandbox_f7f7caef-9106-48e1-b213-52f083ca6453\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Loading input PDB structure /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/bindingsite.pdb\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Found 517 residues in /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/bindingsite.pdb\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Creating 4cddafa3-3e38-441d-bb1f-9b7b2a232bb4 temporary folder\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:172 Extracting: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/bindingsite.zip\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:173 to:\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:174 [&amp;#x27;4cddafa3-3e38-441d-bb1f-9b7b2a232bb4/2vgb.pdb&amp;#x27;, &amp;#x27;4cddafa3-3e38-441d-bb1f-9b7b2a232bb4/2vgf.pdb&amp;#x27;, &amp;#x27;4cddafa3-3e38-441d-bb1f-9b7b2a232bb4/2vgg.pdb&amp;#x27;, &amp;#x27;4cddafa3-3e38-441d-bb1f-9b7b2a232bb4/2vgi.pdb&amp;#x27;, &amp;#x27;4cddafa3-3e38-441d-bb1f-9b7b2a232bb4/4ima.pdb&amp;#x27;, &amp;#x27;4cddafa3-3e38-441d-bb1f-9b7b2a232bb4/4ip7.pdb&amp;#x27;]\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Iterating on all clusters:\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409  \nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 ------------ Iteration #1 --------------\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Cluster member: 2vgb\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Ligand found: PGA  (9 atoms)\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Member accepted. Valid ligand found: PGA (9 atoms)\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Matching residues to input PDB structure. Alignment is:\nQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGI-----ESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSI\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Sequence identity (%): 99.03288201160541\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Gap less identity (%): 100.0\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Superimposing 512 aligned protein residues\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 RMSD: 0.9250969853133928\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Saving transformed ligand coordinates\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409  \nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 ------------ Iteration #2 --------------\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Cluster member: 2vgf\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Ligand found: PGA  (9 atoms)\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Member accepted. Valid ligand found: PGA (9 atoms)\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Matching residues to input PDB structure. Alignment is:\nQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRT-----GPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPMRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSI\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Sequence identity (%): 98.8394584139265\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Gap less identity (%): 99.8046875\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Superimposing 512 aligned protein residues\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 RMSD: 0.9696489859298703\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Saving transformed ligand coordinates\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409  \nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 ------------ Iteration #3 --------------\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Cluster member: 2vgg\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Ligand found: PGA  (9 atoms)\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Member accepted. Valid ligand found: PGA (9 atoms)\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Matching residues to input PDB structure. Alignment is:\n-----PAA---TFLEHLCLL-IDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGIL----ESEVELVKGSQ-LVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKI-PE-LVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGHSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSI\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Sequence identity (%): 96.71179883945841\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Gap less identity (%): 99.8003992015968\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Superimposing 501 aligned protein residues\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 RMSD: 0.9420938087554689\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Saving transformed ligand coordinates\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409  \nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 ------------ Iteration #4 --------------\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Cluster member: 2vgi\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Ligand found: PGA  (9 atoms)\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Member accepted. Valid ligand found: PGA (9 atoms)\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Matching residues to input PDB structure. Alignment is:\nQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGIL----ESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSWYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSI\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Sequence identity (%): 99.03288201160541\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Gap less identity (%): 99.80506822612085\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Superimposing 513 aligned protein residues\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 RMSD: 0.8869688489106153\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Saving transformed ligand coordinates\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409  \nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 ------------ Iteration #5 --------------\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Cluster member: 4ima\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Ligand PGA not found in 4ima cluster member, skipping this cluster\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409  \nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 ------------ Iteration #6 --------------\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Cluster member: 4ip7\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Ligand PGA not found in 4ip7 cluster member, skipping this cluster\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409  \nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 ----------------------------------------\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 All transformed ligand coordinates saved, getting binding site residues\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Defining binding site residues as those 5.0\u00c5 around the 4 cluster superimposed ligands\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Writing binding site residues into /tmp/biobb/unitests_98/bindingsite/output_bindingsite.pdb\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409 Removed: [&amp;#x27;/tmp/biobb/unitests_98/bindingsite/sandbox_f7f7caef-9106-48e1-b213-52f083ca6453&amp;#x27;, &amp;#x27;4cddafa3-3e38-441d-bb1f-9b7b2a232bb4&amp;#x27;]\nINFO     /tmp/biobb/unitests_98/bindingsite/bindingsite_log.out:file_utils.py:409\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_98\n&#34;}], &#34;biobb_vs/test/unitests/test_utils/test_box.py::TestBox::test_box&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_vs/test/unitests/test_utils/test_box.py::TestBox::test_box&#34;, &#34;duration&#34;: &#34;26 ms&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_vs/test/unitests/test_utils/test_box.py::TestBox::test_box&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;26 ms&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-11-21 09:54:56,051 [MainThread  ] [INFO ]  Module: biobb_vs.utils.box Version: 5.0.0\n2024-11-21 09:54:56,052 [MainThread  ] [INFO ]  /tmp/biobb/unitests_98/box/sandbox_b8853e53-1053-4f4d-95c8-9f479289be9c directory successfully created\n2024-11-21 09:54:56,052 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/input_box.pqr to /tmp/biobb/unitests_98/box/sandbox_b8853e53-1053-4f4d-95c8-9f479289be9c\n2024-11-21 09:54:56,052 [MainThread  ] [INFO ]  Loading pocket PQR selection from /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/input_box.pqr\n2024-11-21 09:54:56,052 [MainThread  ] [INFO ]  Binding site center (Angstroms):      4.853   -62.298   -38.437\n2024-11-21 09:54:56,053 [MainThread  ] [INFO ]  Adding 2.0 Angstroms offset\n2024-11-21 09:54:56,053 [MainThread  ] [INFO ]  Binding site size (Angstroms):        4.070     4.801     5.508\n2024-11-21 09:54:56,053 [MainThread  ] [INFO ]  Volume (cubic Angstroms): 861\n2024-11-21 09:54:56,053 [MainThread  ] [INFO ]  Adding box coordinates\n2024-11-21 09:54:56,053 [MainThread  ] [INFO ]  Saving output PDB file (with box setting annotations): /tmp/biobb/unitests_98/box/output_box.pdb\n2024-11-21 09:54:56,053 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_98/box/sandbox_b8853e53-1053-4f4d-95c8-9f479289be9c&amp;#x27;]\n2024-11-21 09:54:56,054 [MainThread  ] [INFO ]  \nChecking if empty file: /tmp/biobb/unitests_98/box/output_box.pdb\nComparing: \n        File_A: /tmp/biobb/unitests_98/box/output_box.pdb\n        File_B: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/reference/utils/ref_output_box.pdb\n        File_A hash: b&amp;#x27;\\x07w\\x8d \\xde\\x1cwc(\\xf3\\x14&amp;amp;\\x90\\xa8JiC\\xd5\\x8f&amp;amp;\\xf6\\xf2a\\x17z\\x7fw\\xd1@Ds/&amp;#x27;\n        File_B hash: b&amp;#x27;\\x07w\\x8d \\xde\\x1cwc(\\xf3\\x14&amp;amp;\\x90\\xa8JiC\\xd5\\x8f&amp;amp;\\xf6\\xf2a\\x17z\\x7fw\\xd1@Ds/&amp;#x27;\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_98/box/box_log.out:file_utils.py:409 Module: biobb_vs.utils.box Version: 5.0.0\nINFO     /tmp/biobb/unitests_98/box/box_log.out:file_utils.py:82 /tmp/biobb/unitests_98/box/sandbox_b8853e53-1053-4f4d-95c8-9f479289be9c directory successfully created\nINFO     /tmp/biobb/unitests_98/box/box_log.out:file_utils.py:409 Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/input_box.pqr to /tmp/biobb/unitests_98/box/sandbox_b8853e53-1053-4f4d-95c8-9f479289be9c\nINFO     /tmp/biobb/unitests_98/box/box_log.out:file_utils.py:409 Loading pocket PQR selection from /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/input_box.pqr\nINFO     /tmp/biobb/unitests_98/box/box_log.out:file_utils.py:409 Binding site center (Angstroms):      4.853   -62.298   -38.437\nINFO     /tmp/biobb/unitests_98/box/box_log.out:file_utils.py:409 Adding 2.0 Angstroms offset\nINFO     /tmp/biobb/unitests_98/box/box_log.out:file_utils.py:409 Binding site size (Angstroms):        4.070     4.801     5.508\nINFO     /tmp/biobb/unitests_98/box/box_log.out:file_utils.py:409 Volume (cubic Angstroms): 861\nINFO     /tmp/biobb/unitests_98/box/box_log.out:file_utils.py:409 Adding box coordinates\nINFO     /tmp/biobb/unitests_98/box/box_log.out:file_utils.py:409 Saving output PDB file (with box setting annotations): /tmp/biobb/unitests_98/box/output_box.pdb\nINFO     /tmp/biobb/unitests_98/box/box_log.out:file_utils.py:409 Removed: [&amp;#x27;/tmp/biobb/unitests_98/box/sandbox_b8853e53-1053-4f4d-95c8-9f479289be9c&amp;#x27;]\nINFO     /tmp/biobb/unitests_98/box/box_log.out:file_utils.py:409\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_98\n&#34;}], &#34;biobb_vs/test/unitests/test_utils/test_box_residues.py::TestBoxResidues::test_box_residues&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_vs/test/unitests/test_utils/test_box_residues.py::TestBoxResidues::test_box_residues&#34;, &#34;duration&#34;: &#34;64 ms&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_vs/test/unitests/test_utils/test_box_residues.py::TestBoxResidues::test_box_residues&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;64 ms&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-11-21 09:54:56,078 [MainThread  ] [INFO ]  Module: biobb_vs.utils.box_residues Version: 5.0.0\n2024-11-21 09:54:56,078 [MainThread  ] [INFO ]  /tmp/biobb/unitests_98/box_residues/sandbox_4309da03-59d1-446e-b202-0da91132c7dc directory successfully created\n2024-11-21 09:54:56,079 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/input_box_residues.pdb to /tmp/biobb/unitests_98/box_residues/sandbox_4309da03-59d1-446e-b202-0da91132c7dc\n2024-11-21 09:54:56,079 [MainThread  ] [INFO ]  Loading input PDB structure /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/input_box_residues.pdb\n2024-11-21 09:54:56,118 [MainThread  ] [INFO ]  Mapping residue structure into input structure\n2024-11-21 09:54:56,118 [MainThread  ] [INFO ]  Selection of residues successfully matched\n2024-11-21 09:54:56,118 [MainThread  ] [INFO ]  Binding site center (Angstroms):     -2.028   -54.362   -25.714\n2024-11-21 09:54:56,118 [MainThread  ] [INFO ]  Binding site size (Angstroms):        7.465    10.330    13.002\n2024-11-21 09:54:56,119 [MainThread  ] [INFO ]  Volume (cubic Angstroms): 8021\n2024-11-21 09:54:56,119 [MainThread  ] [INFO ]  Adding box coordinates\n2024-11-21 09:54:56,119 [MainThread  ] [INFO ]  Saving output PDB file (with box setting annotations): /tmp/biobb/unitests_98/box_residues/output_box_residues.pdb\n2024-11-21 09:54:56,119 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_98/box_residues/sandbox_4309da03-59d1-446e-b202-0da91132c7dc&amp;#x27;]\nChecking if empty file: /tmp/biobb/unitests_98/box_residues/output_box_residues.pdb\nComparing: \n        File_A: /tmp/biobb/unitests_98/box_residues/output_box_residues.pdb\n        File_B: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/reference/utils/ref_output_box_residues.pdb\n        File_A hash: b&amp;#x27;\\xef\\x8a\\xceu\\x81\\xfe\\x9f\\xbb\\x92\\xabZA\\x96[\\x8d\\xa3\\xc6c\\x02\\xe4\\x90\\x07qg\\xc7\\x94\\x85,&amp;amp;f*g&amp;#x27;\n        File_B hash: b&amp;#x27;\\xef\\x8a\\xceu\\x81\\xfe\\x9f\\xbb\\x92\\xabZA\\x96[\\x8d\\xa3\\xc6c\\x02\\xe4\\x90\\x07qg\\xc7\\x94\\x85,&amp;amp;f*g&amp;#x27;\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_98/box_residues/box_residues_log.out:file_utils.py:409 Module: biobb_vs.utils.box_residues Version: 5.0.0\nINFO     /tmp/biobb/unitests_98/box_residues/box_residues_log.out:file_utils.py:82 /tmp/biobb/unitests_98/box_residues/sandbox_4309da03-59d1-446e-b202-0da91132c7dc directory successfully created\nINFO     /tmp/biobb/unitests_98/box_residues/box_residues_log.out:file_utils.py:409 Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/input_box_residues.pdb to /tmp/biobb/unitests_98/box_residues/sandbox_4309da03-59d1-446e-b202-0da91132c7dc\nINFO     /tmp/biobb/unitests_98/box_residues/box_residues_log.out:file_utils.py:409 Loading input PDB structure /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/input_box_residues.pdb\nINFO     /tmp/biobb/unitests_98/box_residues/box_residues_log.out:file_utils.py:409 Mapping residue structure into input structure\nINFO     /tmp/biobb/unitests_98/box_residues/box_residues_log.out:file_utils.py:409 Selection of residues successfully matched\nINFO     /tmp/biobb/unitests_98/box_residues/box_residues_log.out:file_utils.py:409 Binding site center (Angstroms):     -2.028   -54.362   -25.714\nINFO     /tmp/biobb/unitests_98/box_residues/box_residues_log.out:file_utils.py:409 Binding site size (Angstroms):        7.465    10.330    13.002\nINFO     /tmp/biobb/unitests_98/box_residues/box_residues_log.out:file_utils.py:409 Volume (cubic Angstroms): 8021\nINFO     /tmp/biobb/unitests_98/box_residues/box_residues_log.out:file_utils.py:409 Adding box coordinates\nINFO     /tmp/biobb/unitests_98/box_residues/box_residues_log.out:file_utils.py:409 Saving output PDB file (with box setting annotations): /tmp/biobb/unitests_98/box_residues/output_box_residues.pdb\nINFO     /tmp/biobb/unitests_98/box_residues/box_residues_log.out:file_utils.py:409 Removed: [&amp;#x27;/tmp/biobb/unitests_98/box_residues/sandbox_4309da03-59d1-446e-b202-0da91132c7dc&amp;#x27;]\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_98\n&#34;}], &#34;biobb_vs/test/unitests/test_utils/test_extract_model_pdbqt.py::TestExtractModelPDBQT::test_extract_model_pdbqt&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_vs/test/unitests/test_utils/test_extract_model_pdbqt.py::TestExtractModelPDBQT::test_extract_model_pdbqt&#34;, &#34;duration&#34;: &#34;26 ms&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_vs/test/unitests/test_utils/test_extract_model_pdbqt.py::TestExtractModelPDBQT::test_extract_model_pdbqt&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;26 ms&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-11-21 09:54:56,143 [MainThread  ] [INFO ]  Module: biobb_vs.utils.extract_model_pdbqt Version: 5.0.0\n2024-11-21 09:54:56,143 [MainThread  ] [INFO ]  /tmp/biobb/unitests_98/extract_model_pdbqt/sandbox_4b033d1c-8b6f-4565-bad7-82b4fa95baef directory successfully created\n2024-11-21 09:54:56,144 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/models.pdbqt to /tmp/biobb/unitests_98/extract_model_pdbqt/sandbox_4b033d1c-8b6f-4565-bad7-82b4fa95baef\n2024-11-21 09:54:56,146 [MainThread  ] [INFO ]  Saving model 1 to /tmp/biobb/unitests_98/extract_model_pdbqt/output_extract.pdbqt\n2024-11-21 09:54:56,146 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_98/extract_model_pdbqt/sandbox_4b033d1c-8b6f-4565-bad7-82b4fa95baef&amp;#x27;]\n2024-11-21 09:54:56,146 [MainThread  ] [INFO ]  \nChecking if empty file: /tmp/biobb/unitests_98/extract_model_pdbqt/output_extract.pdbqt\nComparing: \n        File_A: /tmp/biobb/unitests_98/extract_model_pdbqt/output_extract.pdbqt\n        File_B: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/reference/utils/ref_extract_model.pdbqt\n        File_A hash: b&amp;#x27;\\xbf\\x80\\xf8\\xd1\\xcbo\\xde D%\\nQ\\xd7\\x02\\x93\\xf7y\\x82\\x97S\\xe6\\x96\\x84\\xd1u\\x89,\\xdc\\xfe\\xa4\\xe8]&amp;#x27;\n        File_B hash: b&amp;#x27;\\xbf\\x80\\xf8\\xd1\\xcbo\\xde D%\\nQ\\xd7\\x02\\x93\\xf7y\\x82\\x97S\\xe6\\x96\\x84\\xd1u\\x89,\\xdc\\xfe\\xa4\\xe8]&amp;#x27;\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_98/extract_model_pdbqt/extract_model_pdbqt_log.out:file_utils.py:409 Module: biobb_vs.utils.extract_model_pdbqt Version: 5.0.0\nINFO     /tmp/biobb/unitests_98/extract_model_pdbqt/extract_model_pdbqt_log.out:file_utils.py:82 /tmp/biobb/unitests_98/extract_model_pdbqt/sandbox_4b033d1c-8b6f-4565-bad7-82b4fa95baef directory successfully created\nINFO     /tmp/biobb/unitests_98/extract_model_pdbqt/extract_model_pdbqt_log.out:file_utils.py:409 Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/utils/models.pdbqt to /tmp/biobb/unitests_98/extract_model_pdbqt/sandbox_4b033d1c-8b6f-4565-bad7-82b4fa95baef\nINFO     /tmp/biobb/unitests_98/extract_model_pdbqt/extract_model_pdbqt_log.out:file_utils.py:409 Saving model 1 to /tmp/biobb/unitests_98/extract_model_pdbqt/output_extract.pdbqt\nINFO     /tmp/biobb/unitests_98/extract_model_pdbqt/extract_model_pdbqt_log.out:file_utils.py:409 Removed: [&amp;#x27;/tmp/biobb/unitests_98/extract_model_pdbqt/sandbox_4b033d1c-8b6f-4565-bad7-82b4fa95baef&amp;#x27;]\nINFO     /tmp/biobb/unitests_98/extract_model_pdbqt/extract_model_pdbqt_log.out:file_utils.py:409\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_98\n&#34;}], &#34;biobb_vs/test/unitests/test_vina/test_autodock_vina_run.py::TestAutoDockVinaRun::test_autodock_vina_run&#34;: [{&#34;extras&#34;: [], &#34;result&#34;: &#34;Passed&#34;, &#34;testId&#34;: &#34;biobb_vs/test/unitests/test_vina/test_autodock_vina_run.py::TestAutoDockVinaRun::test_autodock_vina_run&#34;, &#34;duration&#34;: &#34;00:00:16&#34;, &#34;resultsTableRow&#34;: [&#34;&lt;td class=\&#34;col-result\&#34;&gt;Passed&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-testId\&#34;&gt;biobb_vs/test/unitests/test_vina/test_autodock_vina_run.py::TestAutoDockVinaRun::test_autodock_vina_run&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-duration\&#34;&gt;00:00:16&lt;/td&gt;&#34;, &#34;&lt;td class=\&#34;col-links\&#34;&gt;&lt;/td&gt;&#34;], &#34;log&#34;: &#34;----------------------------- Captured stdout call -----------------------------\n2024-11-21 09:54:56,171 [MainThread  ] [INFO ]  Module: biobb_vs.vina.autodock_vina_run Version: 5.0.0\n2024-11-21 09:54:56,171 [MainThread  ] [INFO ]  /tmp/biobb/unitests_98/autodock_vina_run/sandbox_229fa18b-be94-42e4-9bdc-0c15eb57d941 directory successfully created\n2024-11-21 09:54:56,171 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/vina/vina_ligand.pdbqt to /tmp/biobb/unitests_98/autodock_vina_run/sandbox_229fa18b-be94-42e4-9bdc-0c15eb57d941\n2024-11-21 09:54:56,172 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/vina/vina_receptor.pdbqt to /tmp/biobb/unitests_98/autodock_vina_run/sandbox_229fa18b-be94-42e4-9bdc-0c15eb57d941\n2024-11-21 09:54:56,174 [MainThread  ] [INFO ]  Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/vina/vina_box.pdb to /tmp/biobb/unitests_98/autodock_vina_run/sandbox_229fa18b-be94-42e4-9bdc-0c15eb57d941\n2024-11-21 09:54:56,174 [MainThread  ] [INFO ]  vina --ligand /tmp/biobb/unitests_98/autodock_vina_run/sandbox_229fa18b-be94-42e4-9bdc-0c15eb57d941/vina_ligand.pdbqt --receptor /tmp/biobb/unitests_98/autodock_vina_run/sandbox_229fa18b-be94-42e4-9bdc-0c15eb57d941/vina_receptor.pdbqt --center_x=7.293 --center_y=7.293 --center_z=-2.136 --size_x=16.319 --size_y=11.521 --size_z=13.047 --cpu 1 --exhaustiveness 8 --num_modes 9 --min_rmsd 1 --energy_range 3 --out /tmp/biobb/unitests_98/autodock_vina_run/sandbox_229fa18b-be94-42e4-9bdc-0c15eb57d941/output_pdbqt_path.pdbqt --verbosity 1 &amp;gt; /tmp/biobb/unitests_98/autodock_vina_run/sandbox_229fa18b-be94-42e4-9bdc-0c15eb57d941/output_log_path.log\n\n2024-11-21 09:55:11,739 [MainThread  ] [INFO ]  Executing: vina --ligand /tmp/biobb/unitests_98/autodock_vina_run/sandbox_229fa18b-be94-42e...\n2024-11-21 09:55:11,739 [MainThread  ] [INFO ]  Exit code: 0\n2024-11-21 09:55:11,740 [MainThread  ] [INFO ]  Removed: [&amp;#x27;/tmp/biobb/unitests_98/autodock_vina_run/sandbox_229fa18b-be94-42e4-9bdc-0c15eb57d941&amp;#x27;]\n2024-11-21 09:55:11,740 [MainThread  ] [INFO ]  \nChecking if empty file: /tmp/biobb/unitests_98/autodock_vina_run/output_pdbqt_path.pdbqt\nChecking if empty file: /tmp/biobb/unitests_98/autodock_vina_run/output_log_path.log\n\n------------------------------ Captured log call -------------------------------\nINFO     /tmp/biobb/unitests_98/autodock_vina_run/autodock_vina_run_log.out:file_utils.py:409 Module: biobb_vs.vina.autodock_vina_run Version: 5.0.0\nINFO     /tmp/biobb/unitests_98/autodock_vina_run/autodock_vina_run_log.out:file_utils.py:82 /tmp/biobb/unitests_98/autodock_vina_run/sandbox_229fa18b-be94-42e4-9bdc-0c15eb57d941 directory successfully created\nINFO     /tmp/biobb/unitests_98/autodock_vina_run/autodock_vina_run_log.out:file_utils.py:409 Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/vina/vina_ligand.pdbqt to /tmp/biobb/unitests_98/autodock_vina_run/sandbox_229fa18b-be94-42e4-9bdc-0c15eb57d941\nINFO     /tmp/biobb/unitests_98/autodock_vina_run/autodock_vina_run_log.out:file_utils.py:409 Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/vina/vina_receptor.pdbqt to /tmp/biobb/unitests_98/autodock_vina_run/sandbox_229fa18b-be94-42e4-9bdc-0c15eb57d941\nINFO     /tmp/biobb/unitests_98/autodock_vina_run/autodock_vina_run_log.out:file_utils.py:409 Copy: /home/user/actions-runner/_work/biobb_vs/biobb_vs/biobb_vs/test/data/vina/vina_box.pdb to /tmp/biobb/unitests_98/autodock_vina_run/sandbox_229fa18b-be94-42e4-9bdc-0c15eb57d941\nINFO     /tmp/biobb/unitests_98/autodock_vina_run/autodock_vina_run_log.out:cmd_wrapper.py:63 vina --ligand /tmp/biobb/unitests_98/autodock_vina_run/sandbox_229fa18b-be94-42e4-9bdc-0c15eb57d941/vina_ligand.pdbqt --receptor /tmp/biobb/unitests_98/autodock_vina_run/sandbox_229fa18b-be94-42e4-9bdc-0c15eb57d941/vina_receptor.pdbqt --center_x=7.293 --center_y=7.293 --center_z=-2.136 --size_x=16.319 --size_y=11.521 --size_z=13.047 --cpu 1 --exhaustiveness 8 --num_modes 9 --min_rmsd 1 --energy_range 3 --out /tmp/biobb/unitests_98/autodock_vina_run/sandbox_229fa18b-be94-42e4-9bdc-0c15eb57d941/output_pdbqt_path.pdbqt --verbosity 1 &amp;gt; /tmp/biobb/unitests_98/autodock_vina_run/sandbox_229fa18b-be94-42e4-9bdc-0c15eb57d941/output_log_path.log\n\nINFO     /tmp/biobb/unitests_98/autodock_vina_run/autodock_vina_run_log.out:cmd_wrapper.py:36 Executing: vina --ligand /tmp/biobb/unitests_98/autodock_vina_run/sandbox_229fa18b-be94-42e...\nINFO     /tmp/biobb/unitests_98/autodock_vina_run/autodock_vina_run_log.out:cmd_wrapper.py:37 Exit code: 0\nINFO     /tmp/biobb/unitests_98/autodock_vina_run/autodock_vina_run_log.out:file_utils.py:409 Removed: [&amp;#x27;/tmp/biobb/unitests_98/autodock_vina_run/sandbox_229fa18b-be94-42e4-9bdc-0c15eb57d941&amp;#x27;]\nINFO     /tmp/biobb/unitests_98/autodock_vina_run/autodock_vina_run_log.out:file_utils.py:409\n\n--------------------------- Captured stdout teardown ---------------------------\n\nRemoving: /tmp/biobb/unitests_98\n&#34;}]}, &#34;renderCollapsed&#34;: [&#34;passed&#34;], &#34;initialSort&#34;: &#34;result&#34;, &#34;title&#34;: &#34;report.html&#34;}"></div>
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