Skip to content
Snippets Groups Projects
Verified Commit b7e0bec6 authored by Xavier Robin's avatar Xavier Robin
Browse files

Skip reserved compounds in our compound library

parent e8548fbe
No related branches found
No related tags found
No related merge requests found
Hide whitespace changes
Inline Side-by-side
Showing
with 1 addition and 1 deletion
docker/Dockerfile
+ 1
− 1
View file @ b7e0bec6
......@@ -55,7 +55,7 @@ RUN cd ${SRC_FOLDER} && \
-DENABLE_INFO=0 && \
make -j ${CPUS_FOR_MAKE} && \
wget https://files.wwpdb.org/pub/pdb/data/monomers/components.cif.gz && \
stage/bin/chemdict_tool create components.cif.gz compounds.chemlib pdb && stage/bin/chemdict_tool update ../modules/conop/data/charmm.cif compounds.chemlib charmm && \
stage/bin/chemdict_tool create components.cif.gz compounds.chemlib pdb -i && stage/bin/chemdict_tool update ../modules/conop/data/charmm.cif compounds.chemlib charmm && \
cmake .. -DCOMPOUND_LIB=${SRC_FOLDER}/openstructure-${OPENSTRUCTURE_VERSION}/build/compounds.chemlib && \
make -j ${CPUS_FOR_MAKE} && make check && make install && \
rm ${SRC_FOLDER}/openstructure-${OPENSTRUCTURE_VERSION}.tar.gz && \
......
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Please register or to comment