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"
  

• edit PATH for Fragmentor using. Add path to fragmentor bin files