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RxnSim (version 1.0.1)

Functions to Compute Chemical Reaction Similarity

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.

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Version

Install

install.packages('RxnSim')

Monthly Downloads

173

Version

1.0.1

License

GPL

Maintainer

Varun Giri

Last Published

April 8th, 2015

Functions in RxnSim (1.0.1)

ms.compute

Computes Similarity of Molecules

RxnSim-package

Functions to compute chemical reaction and molecular similarity

rs.clearCache

Clears Fingerprint Cache

rs.compute

Computes Similarity of Reactions

rs.makeDB

Converts Text File to Reaction Database

rs.mask

Masks a Sub-structure in Input Molecule or Reaction