fix: revert rdkit installation to pip

Steinbeck-Lab · Jan 9, 2024 · b8a4030 · b8a4030
1 parent c5886cf
commit b8a4030
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/Dockerfile b/Dockerfile
@@ -17,7 +17,7 @@ RUN chmod +x surge
 RUN mv surge /usr/bin
 
 RUN conda install -c conda-forge python>=PYTHON_VERSION
-RUN conda install -c conda-forge rdkit==RDKIT_VERSION
+#RUN conda install -c conda-forge rdkit==RDKIT_VERSION
 RUN conda install -c conda-forge openbabel>=OPENBABEL_VERSION
 
 RUN python3 -m pip install -U pip
@@ -32,7 +32,7 @@ RUN pip3 install --upgrade setuptools pip
 RUN pip3 install --no-cache-dir -r /code/requirements.txt
 RUN python3 -m pip uninstall -y imantics
 RUN pip3 install imantics==0.1.12
-#RUN pip3 install rdkit
+RUN pip3 install rdkit
 RUN pip3 install --no-deps decimer-segmentation==1.1.3
 RUN pip3 install --no-deps decimer==2.3.0
 RUN pip3 install --no-deps STOUT-pypi>=2.0.5