CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing

J Chem Inf Model. 2019 Jun 24;59(6):2516-2521. doi: 10.1021/acs.jcim.9b00102. Epub 2019 May 28.

Abstract

CGRtools is an open-source Python library aimed to handle molecular and reaction information. It is the sole library developed so far which can process condensed graph of reaction (CGR) handling. CGR provides the possibility for advanced operations with reaction information and could be used for reaction descriptor calculation, structure-reactivity modeling, atom-to-atom mapping comparison and correction, reaction center extraction, reaction balancing, and some other related tasks. Unlike other popular libraries, CGRtools is fully written in Python with minor dependencies on other libraries and cross-platform. Reaction, molecule, and CGR objects in CGRtools support native Python methods and are comparable with the help of operations "equal to", "less than", and "bigger than". CGRtools supports common structural formats. CGRtools is distributed via an L-GPL license and available on https://github.com/cimm-kzn/CGRtools .

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Chemical Phenomena
  • Cheminformatics / methods*
  • Models, Chemical
  • Small Molecule Libraries / chemistry*
  • Software*

Substances

  • Small Molecule Libraries