Feature development in this repository has been discontinued. Further support and development of initial CGRTools is done by cimm-kzn group https://github.com/cimm-kzn/CGRtools.
.. image:: https://zenodo.org/badge/14690494.svg :target: https://zenodo.org/badge/latestdoi/14690494
Tools for processing of reactions based on Condensed Graph of Reaction (CGR) approach.
Basic operations:
SmilesDrawer <https://github.com/reymond-group/smilesDrawer>
_)Full documentation can be found here <https://cgrtools.readthedocs.io>
_
Highly recommended to use python 3.8+. Python 3.6 and 3.7 deprecated.
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
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
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
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 (Note: install NodeJS into system, see details <https://github.com/sqreen/PyMiniRacer>
_)::
pip install CGRtools[clean2d]
Install CGRtools with optimized XYZ parser::
pip install CGRtools[jit]
Install CGRtools library DEV version for features that are not well tested::
pip install -U git+https://github.com/stsouko/CGRtools.git@master#egg=CGRtools
If you still have questions, please open issue within github.
For wheel generation just type next command in source root::
python setup.py bdist_wheel
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