Metadata-Version: 2.1
Name: CGRtools
Version: 4.0.36
Summary: UNKNOWN
Home-page: https://github.com/cimm-kzn/CGRtools
Author: Dr. Ramil Nugmanov
Author-email: nougmanoff@protonmail.com
License: LGPLv3
Description: CGRTools
        ========
        Tools for processing of reactions based on Condensed Graph of Reaction (CGR) approach.
        
        Basic operations:
           - Read/write/convert formats: MDL .RDF (RXN) and .SDF (MOL), .MRV, SMILES, INCHI (Linux and Windows), .XYZ, .PDB
           - Standardize molecules and reactions and valid structures checker.
           - Duplicate searching.
           - Tetrahedron, Allene and CIS-TRANS stereo checking.
           - Produce CGRs.
           - Perform subgraph search.
           - Build/edit molecules and reactions.
           - Produce template based reactions and molecules.
           - Atom-to-atom mapping checker and rule-based fixer.
           - Perform MCS search.
           - 2d depiction.
        
        INSTALL
        =======
        
        Highly recommended to use python 3.8+. Python 3.6 and 3.7 deprecated.
        
        
        Linux Debian based
        ------------------
        * Install python3.8, virtualenv and git::
        
            sudo apt install python3.8 python3.8-dev git python3-virtualenv
            
        * Create new environment and activate it::
        
            virtualenv -p python3.8 venv
            source venv/bin/activate
        
        Mac
        ---
        * Install python3.8 and git using [brew](<https://brew.sh>)::
        
            brew install git
            brew install python3
        
        * Install virtualenv::
        
            pip install virtualenv
        
        * Create new environment and activate it::
        
            virtualenv -p python3.8 venv
            source venv/bin/activate
            
        Windows
        -------
        * Install python3.8 and git using [Chocolatey](<https://chocolatey.org/>)::
        
            choco install git
            choco install python3
            
        * Install virtualenv::
        
            pip install virtualenv
        
        * Create new environment and activate it::
        
            virtualenv venv
            venv\Scripts\activate
        
        General part
        ------------
        
        * **stable version available through PyPI**::
        
            pip install CGRTools
        
        * Install CGRtools with MRV files parsing support::
        
            pip install CGRTools[mrv]
        
        * Install CGRtools with structures `clean2d` support (optimized version) \[numba and numpy used\]::
        
            pip install CGRtools[clean2djit]
        
        * Install CGRtools with structures `clean2d` support slow version \[without numba\]::
        
            pip install CGRtools[clean2d]
        
        * Install CGRtools library DEV version for features that are not well tested::
        
            pip install -U git+https://github.com/cimm-kzn/CGRtools.git@master#egg=CGRtools
        
        
        **If you still have questions, please open issue within github.**
        
        PACKAGING
        =========
        
        For wheel generation just type next command in source root::
        
            python setup.py bdist_wheel
        
        On Linux additionally do repairing of package::
        
            pip install auditwheel
            auditwheel repair dist/CGRtools-<version>-<python_version>-linux_x86_64.whl
        
        COPYRIGHT
        =========
        
        * 2014-2020 Ramil Nugmanov <nougmanoff@protonmail.com> main developer
        * 2014-2019 Timur Madzhidov <tmadzhidov@gmail.com> features and API discussion
        * 2014-2019 Alexandre Varnek <varnek@unistra.fr> base idea of CGR approach
        
        CONTRIBUTORS
        ============
        
        * Dinar Batyrshin <batyrshin-dinar@mail.ru>
        * Timur Gimadiev <timur.gimadiev@gmail.com>
        * Adelia Fatykhova <adelik21979@gmail.com>
        * Tagir Akhmetshin <tagirshin@gmail.com>
        * Ravil Mukhametgaleev <sonic-mc@mail.ru>
        
        CITE THIS
        =========
        
        CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing.
        Journal of Chemical Information and Modeling 2019 59 (6), 2516-2521.
        DOI: 10.1021/acs.jcim.9b00102 
        
Platform: UNKNOWN
Classifier: Environment :: Plugins
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU Lesser General Public License v3 or later (LGPLv3+)
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Information Analysis
Classifier: Topic :: Software Development
Classifier: Topic :: Software Development :: Libraries
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Requires-Python: >=3.6.0
Provides-Extra: mrv
Provides-Extra: clean2d
Provides-Extra: clean2djit
