Metadata-Version: 2.1
Name: CIMtools
Version: 1.4.8
Summary: Modeler tools
Home-page: https://github.com/stsouko/CIMtools
Author: Dr. Ramil Nugmanov
Author-email: stsouko@live.ru
License: AGPLv3
Keywords: chemoinformatics tools modeler cli ISIDA Framentor EED SVM IAP
Platform: UNKNOWN
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: Intended Audience :: Developers
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Classifier: License :: OSI Approved :: GNU Affero General Public License v3 or later (AGPLv3+)
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.7
Requires-Dist: CGRtools (<2.9,>=2.8.23)
Requires-Dist: pandas (<0.24,>=0.22.0)
Requires-Dist: scikit-learn (<0.21,>=0.19.0)
Requires-Dist: requests (<2.20,>=2.18.4)
Requires-Dist: scipy (<1.2,>=1.0.0)
Requires-Dist: pyparsing (<2.3,>=2.2.0)

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


