[feature] unidock tools add required dependencies (#119)

* [feature] unidock tools add required dependencies * modify dockerfile package and pip package * fix:lmdb package name --------- Co-authored-by: Hong-Rui Lin <[email protected]> Co-authored-by: dp-yuanyn <[email protected]>
dptech-corp · Apr 9, 2024 · 9d9308f · 9d9308f
1 parent bfc089e
commit 9d9308f
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diff --git a/unidock_tools/Dockerfile b/unidock_tools/Dockerfile
@@ -20,9 +20,7 @@ RUN wget --quiet -O CDPKit.sh https://github.com/molinfo-vienna/CDPKit/releases/
     rm CDPKit.sh
 
 WORKDIR /opt
-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 mamba install -y ipython requests tqdm python-lmdb openbabel ambertools openmm -c conda-forge
 
 COPY . /opt/unidock_tools
 RUN cd /opt/unidock_tools && \

diff --git a/unidock_tools/pyproject.toml b/unidock_tools/pyproject.toml
@@ -16,9 +16,10 @@ readme = "README.md"
 requires-python = ">=3.8"
 dependencies = [
     "rdkit",
+    "MDAnalysis",
     "networkx",
-    "tqdm",
     "numpy",
+    "pandas",
     "pathos",
 ]