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RxnSim: Functions to Compute Chemical and 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. Methods for reaction similarity and sub-structure masking are as described in: Giri et al. (2015) <doi:10.1093/bioinformatics/btv416>.
Getting started
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Package details |
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| Author | Varun Giri [aut, cre] |
| Maintainer | Varun Giri <varungiri@gmail.com> |
| License | GPL-3 |
| Version | 1.0.4 |
| Package repository | View on CRAN |
| Installation |
Install the latest version of this package by entering the following in R:
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