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

Basic operations:

• 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