RxnSim

Methods to compute chemical similarity between two or more reactions and molecules. Depends upon 'rCDK' and 'fingerprint' for cheminformatics functionality.

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Version

Install

install.packages('RxnSim')

Monthly Downloads

173

Version

1.0.4

License

GPL-3

Maintainer

Varun Giri

Last Published

July 19th, 2023

Functions in RxnSim (1.0.4)

rs.compute

Computes Similarity of Reactions

rs.makeDB

Converts Text File to Reaction Database

RxnSim-package

Functions to compute chemical reaction and molecular similarity

rs.clearCache

Clears Fingerprint Cache

rs.mask

Masks a Sub-structure in Input Molecule or Reaction

ms.compute

Computes Similarity of Molecules