mllogdp

for name in *.mol; do echo "babel --gen3D -imol "$name" -omol new_"$name" ; mv new_"$name $name ; done> commands.sh

cat commands.sh | parallel -P 16 > log 2> error.log

for name in *.mol; do cat $name ; echo "" ; echo "> <Unique_ID>" ; echo $name ; echo "" ; echo "$$$$" ; done

merge in a single sdf file for MOE

Name		Name	Last commit message	Last commit date
Latest commit History 170 Commits
data		data
jnb		jnb
LICENSE		LICENSE
Makefile		Makefile
README.md		README.md
common.cpp		common.cpp
common.hpp		common.hpp
config.mk		config.mk
featuresbuild.cpp		featuresbuild.cpp
initialtests.ipynb		initialtests.ipynb
mergedataset.ipynb		mergedataset.ipynb
mllogdpcommon.py		mllogdpcommon.py
plscoeffbld.cpp		plscoeffbld.cpp
prepare_sdf.py		prepare_sdf.py
preparedata.py		preparedata.py