[feature] dependencies

dptech-corp · Apr 12, 2024 · 41bdee1 · 41bdee1
1 parent 84c66d3
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diff --git a/unidock_tools/Dockerfile b/unidock_tools/Dockerfile
@@ -22,8 +22,6 @@ RUN wget --quiet -O CDPKit.sh https://github.com/molinfo-vienna/CDPKit/releases/
 WORKDIR /opt
 
 RUN mamba install -y ipython requests tqdm python-lmdb openbabel ambertools openmm -c conda-forge
-RUN mamba create -y -n mgltools mgltools autogrid -c bioconda
-ENV PATH $PATH:/opt/conda/envs/mgltools/bin
 
 COPY . /opt/unidock_tools
 RUN cd /opt/unidock_tools && \

diff --git a/unidock_tools/pyproject.toml b/unidock_tools/pyproject.toml
@@ -9,7 +9,9 @@ version = "0.0.1"
 keywords = [ "Docking" ]
 authors = [
     { name = "Yannan Yuan", email = "[email protected]" },
-    { name = "Hang Zheng", email = "[email protected]" }
+    { name = "Hang Zheng", email = "[email protected]" },
+    { name = "Hong-Rui Lin", email = "[email protected]" },
+    { name = "Pengli Zhang", email = "[email protected]" }
 ]
 description = "Several docking-related applications based on Uni-Dock."
 readme = "README.md"