CGRtools: Python Library for Molecule, Reaction and Condensed Graph of Reaction Processing
CGRtools is a set of tools for processing of reactions based on Condensed Graph of Reaction (CGR) approach, details on Github https://github.com/cimm-kzn/CGRtools. Published in JCIM DOI
- 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.
stable version are 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
There is also a tutorial using Jupyter notebook https://github.com/cimm-kzn/CGRtools/tree/master/tutorial