Merge branch 'main' into feature/analyse_pose

unidock_tools/Dockerfile

@@ -20,10 +20,9 @@ RUN wget --quiet -O CDPKit.sh https://github.com/molinfo-vienna/CDPKit/releases/
     rm CDPKit.sh
 
 WORKDIR /opt
-RUN mamba install -y ipython requests rdkit openbabel networkx numpy pandas -c conda-forge
+RUN mamba install -y ipython requests openbabel pandas -c conda-forge
 RUN mamba create -y -n mgltools mgltools autogrid -c bioconda
 ENV PATH $PATH:/opt/conda/envs/mgltools/bin
-RUN pip install tqdm
 
 COPY . /opt/unidock_tools
 RUN cd /opt/unidock_tools && \

unidock_tools/README.md

@@ -14,15 +14,15 @@ Main features are:
 ## Dependency
 
 - [Uni-Dock](../unidock/README.md#installation)
-- Python >= 3.6
-- RDKit
-- networkx
+- Python >= 3.8
 - MGLTools, if you want to use AD4 scoring function in Uni-Dock
-- mcdock dependencies, see [MCDock Installation](./MCDOCK.md#installation)
+- MCDock dependencies, see [MCDock Installation](./MCDOCK.md#installation)
 
 ## Install
 
-- ```pip install .```
+Clone Uni-Dock repo, and under `unidock_tools` subdirectory run ```pip install .```
+
+Or ```pip install git+https://github.com/dptech-corp/Uni-Dock.git#subdirectory=unidock_tools```
 
 ## Docker
 

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"]