Metadata-Version: 2.1
Name: CIMtools
Version: 3.1.0
Summary: UNKNOWN
Home-page: https://github.com/stsouko/CIMtools
Author: Dr. Ramil Nugmanov
Author-email: stsouko@live.ru
License: GPLv3
Platform: UNKNOWN
Classifier: Environment :: Plugins
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 General Public License v3 or later (GPLv3+)
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.7
Requires-Python: >=3.6.1
Requires-Dist: CGRtools (<3.2,>=3.1.1)
Requires-Dist: pandas (<0.24,>=0.22.0)
Requires-Dist: scikit-learn (<0.21,>=0.20.1)
Requires-Dist: requests (<2.22,>=2.21)
Requires-Dist: pyparsing (<2.4,>=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"

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


