RxnSim (Q153621)
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Functions to Compute Chemical and Chemical Reaction Similarity
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | RxnSim |
Functions to Compute Chemical and Chemical Reaction Similarity |
Statements
19 July 2023
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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. Methods for reaction similarity and sub-structure masking are as described in: Giri et al. (2015) <doi:10.1093/bioinformatics/btv416>.
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