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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>.
| Version: | 1.0.4 |
| Depends: | R (≥ 4.3.0) |
| Imports: | methods, rJava, fingerprint, data.table, rcdk (≥ 3.8.1) |
| Published: | 2023-07-19 |
| DOI: | 10.32614/CRAN.package.RxnSim |
| Author: | Varun Giri [aut, cre] |
| Maintainer: | Varun Giri <varungiri at gmail.com> |
| License: | GPL-3 |
| NeedsCompilation: | no |
| Materials: | README NEWS ChangeLog |
| CRAN checks: | RxnSim results |
| Reference manual: | RxnSim.pdf |
| Package source: | RxnSim_1.0.4.tar.gz |
| Windows binaries: | r-devel: RxnSim_1.0.4.zip, r-release: RxnSim_1.0.4.zip, r-oldrel: RxnSim_1.0.4.zip |
| macOS binaries: | r-release (arm64): RxnSim_1.0.4.tgz, r-oldrel (arm64): RxnSim_1.0.4.tgz, r-release (x86_64): RxnSim_1.0.4.tgz, r-oldrel (x86_64): RxnSim_1.0.4.tgz |
| Old sources: | RxnSim archive |
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