ChemoInformatics Modeler tools distributive. include ISIDA Fragmentor and EED python wrappers
cimtools -h
step 1:
pip install CIMtools
or latest repository version
pip install -U git+https://github.com/stsouko/CIMtools.git@master#egg=CIMtools --process-dependency-links --allow-all-external
step 2:
type
cimtools -h
step 3:
edit ~/.CIMtools.ini or add /etc/.CIMtools.ini
or add file into package CIMtools/.CIMtools.ini [useful for manually downloaded CIMtools Lib]
GACONF_PATH=~/GAconfig # GAconfig dir
LIBSVM_PATH=~/GAconfig/libsvm-3.20 # LIBSVM binaries dir
UTILS_DIR=~ # dir with Dragos's utilities (Utils dir should be in this dir)
CHEMAXON=https://cimm.kpfu.ru/webservices # Chemaxon REST API
JCHEM_DIR = ~/ChemAxon/JChem # dir with JChem distributive
FRAGMENTOR = ~/fragmentor/fragmentor # path to fragmentor bin file (without -version_suffix [fragmentor-2015.22])
priority: CIMtools/.CIMtools.ini >> ~/.CIMtools.ini >> /etc/.CIMtools.ini
NOTE:
CIMtools/.CIMtools.ini not visible for colorstart.sh dragosgfstarter.sh eedstart.sh
Edit this *.sh scripts manually and move it to one of the $PATH dirs