RxnSim

Functions to Compute Chemical and Chemical Reaction Similarity

Last update: 19 July 2023

Copyright license: GNU General Public License, version 3.0

Software version identifier: 1.0.3, 1.0.1, 1.0.2, 1.0, 1.0.4

Description

Methods to compute chemical similarity between two or more reactions and molecules. Allows masking of chemical substructures for weighted similarity computations. Uses packages 'rCDK' and 'fingerprint' for cheminformatics functionality. Methods for reaction similarity and sub-structure masking are as described in: Giri et al. (2015) <doi:10.1093/bioinformatics/btv416>.

Cites work

RxnSim: a tool to compare biochemical reactions

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