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.


v1.0.2 - Patched to match changes in cdk v2.0. v1.0.1 - Updated Rhea database to v.60. Opitimized similarity computations.

Reference manual

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1.0.3 by Varun Giri, 3 years ago

Browse source code at

Authors: Varun Giri [aut, cre]

Documentation:   PDF Manual  

GPL license

Imports rJava, fingerprint, data.table, rcdk

See at CRAN