RxnSim: Functions to Compute Chemical Reaction Similarity

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.

Package details

AuthorVarun Giri [aut, cre]
MaintainerVarun Giri <varungiri@gmail.com>
Package repositoryView on CRAN
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RxnSim documentation built on May 1, 2019, 8:06 p.m.