From b7e0bec6da98cb63d33c4848adfce6a5260d2ab7 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Thu, 5 Sep 2024 10:24:30 +0200
Subject: [PATCH] Skip reserved compounds in our compound library
---
docker/Dockerfile | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/docker/Dockerfile b/docker/Dockerfile
index 6a9965e13..50a5b534e 100644
--- a/docker/Dockerfile
+++ b/docker/Dockerfile
@@ -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 && \
--
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