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Use try/except in mk_prepare_ligand.py to automatically exclude "bad" molecules #271

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diogomart opened this issue Dec 9, 2024 · 1 comment
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Use try/except in mk_prepare_ligand.py to automatically exclude "bad" molecules #271

diogomart opened this issue Dec 9, 2024 · 1 comment

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@diogomart
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@diogomart diogomart mentioned this issue Dec 9, 2024
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@rwxayheee rwxayheee mentioned this issue Dec 9, 2024
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Fixed in #272. I implemented a very basic try/except to skip mols with problems in prepare (covalent docking, which currently uses a different routine, was not covered).

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