Modeler tools
Project description
CIMtools
ChemoInformatics Modeling tools distributive. include ISIDA Fragmentor python wrapper
INSTALL
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
step 2: config ENVIRONMENT
add CHEMAXON_REST (optional)
export CHEMAXON_REST=”url/to/webservices”
add/edit for Colorize and EED using
CLASSPATH should contains paths to lib/jchem.jar and infochim.u-strasbg Utils containing dir SETUP_DIR with path/to/infochim.u-strasbg/Utils dir FORCEFIELD= with path/to/infochim.u-strasbg/Utils/cvffTemplates.xml or another
edit PATH for Fragmentor using. Add path to fragmentor bin files
edit PATH for AtomMarkerPharmacophore using. add path to jchem bin files
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