build:add pyproject deps

dptech-corp · Mar 20, 2024 · 7400e3e · 7400e3e
1 parent c006c8e
commit 7400e3e
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Showing 2 changed files with 8 additions and 5 deletions.
diff --git a/unidock_tools/Dockerfile b/unidock_tools/Dockerfile
@@ -27,5 +27,5 @@ RUN pip install tqdm
 
 COPY . /opt/unidock_tools
 RUN cd /opt/unidock_tools && \
-    pip install . && \
+    pip install . --no-deps && \
     rm -r /opt/unidock_tools
diff --git a/unidock_tools/pyproject.toml b/unidock_tools/pyproject.toml
@@ -14,16 +14,19 @@ authors = [
 description = "Several docking-related applications based on Uni-Dock."
 readme = "README.md"
 requires-python = ">=3.8"
+dependencies = [
+    "rdkit",
+    "networkx",
+    "tqdm",
+    "numpy",
+]
+
 license = { file = "LICENSE" }
 classifiers = [
     "Programming Language :: Python :: 3",
     "Environment :: GPU :: NVIDIA CUDA",
     "License :: OSI Approved :: Apache Software License",
 ]
-#dependencies = [
-#    "rdkit",
-#    "networkx",
-#]
 
 [tool.setuptools.package-data]
 "*" = ["*.dat"]