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Modeler tools

Project description


ChemoInformatics Modeling tools distributive. include ISIDA Fragmentor python wrapper


step 1:

pip install CIMtools

or latest repository version

pip install -U git+ –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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