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.


News

v1.0.1 - Updated Rhea database to v.60. Opitimized similarity computations.

Reference manual

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install.packages("RxnSim")

1.0.3 by Varun Giri, 4 months ago


Browse source code at https://github.com/cran/RxnSim


Authors: Varun Giri [aut, cre]


Documentation:   PDF Manual  


GPL license


Imports rJava, fingerprint, data.table, rcdk


See at CRAN