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Analysis of Complex Molecules and Their Reactions on Surfaces by Means of Cluster-Induced Desorption/Ionization Mass Spectrometry
Published on: March 1, 2020
CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing
Ramil I Nugmanov1, Ravil N Mukhametgaleev1, Tagir Akhmetshin1
1Laboratory of Chemoinformatics and Molecular Modeling, A.M. Butlerov Institute of Chemistry , Kazan Federal University , 18 Kremlyovskaya Str. , 420008 Kazan , Russia.
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 .
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