diff --git a/unidock_tools/Dockerfile b/unidock_tools/Dockerfile index e6d0c14..7323652 100644 --- a/unidock_tools/Dockerfile +++ b/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 && \ diff --git a/unidock_tools/README.md b/unidock_tools/README.md index da15a80..6bf3d56 100644 --- a/unidock_tools/README.md +++ b/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 diff --git a/unidock_tools/pyproject.toml b/unidock_tools/pyproject.toml index 77411ba..dd92542 100644 --- 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"]