Metadata-Version: 2.1
Name: CGRtools
Version: 3.1.9
Summary: UNKNOWN
Home-page: https://github.com/cimm-kzn/CGRtools
Author: Dr. Ramil Nugmanov
Author-email: stsouko@live.ru
License: LGPLv3
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: 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: >=3.6.1
Requires-Dist: networkx (<2.4,>=2.3)
Provides-Extra: mrv
Requires-Dist: lxml (<4.4,>=4.1) ; extra == 'mrv'
Provides-Extra: smiles
Requires-Dist: coho (<0.5,>=0.4) ; extra == 'smiles'

CGRTools
========
Tools for processing of reactions based on Condensed Graph of Reaction (CGR) approach.

Basic opertions:
   - Read /write /convert formats MDL .RDF and .SDF, SMILES, .MRV
   - Standardize reactions and valid structures checker.
   - Produce CGRs.
   - Perfrom subgraph search.
   - Build /correct molecules and reactions.
   - Produce template based reactions.

INSTALL
=======

Linux Debian based
==================

* Install python3.7, virtualenv and git

    ```
    sudo apt install python3.7 python3.7-dev git python3-virtualenv
    ```

* Create new environment and activate it.

    ```
    virtualenv -p python3.7 venv
    source venv/bin/activate
    ```

Mac
===
* Install python3.7 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 python3.7 venv
    source venv/bin/activate
    ```

Windows
=======

* Install python3.7 and git using [Chocolately](<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 will be available through PyPI**

    ```
    pip install CGRTools
    ```    

* 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
    ```

* Jupyter integration:

    ```
    pip install jupyter
    jupyter notebook
    ```

* Download tutorial files to same directory

   <https://github.com/cimm-kzn/CGRtools/tree/master/tutorial>

* Open .ipynb files from tutorial directory in Jupyter browser

**If you still have questions, please open issue within github.**

COPYRIGHT
=========

2014-2019 Ramil Nugmanov <stsouko@live.ru> main developer  
2014-2019 Timur Madzhidov <tmadzhidov@gmail.com> atom ordering algorithm and API discussion  
2014-2019 Alexandre Varnek <varnek@unistra.fr> base idea of CGR approach

CONTRIBUTORS
============

* Timur Gimadiev <timur.gimadiev@gmail.com>
* Ravil Mukhametgaleev <sonic-mc@mail.ru>
* Tagir Akhmetshin <tagirshin@gmail.com>
* Adelia Fatykhova <adelik21979@gmail.com>
* Dinar Batyrshin <batyrshin-dinar@mail.ru>


