RxnSim (1.0.3)

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.

Maintainer: Varun Giri
Author(s): Varun Giri [aut, cre]

License: GPL

Uses: data.table, fingerprint, rcdk, rJava

Released over 2 years ago.