The hardware and bandwidth for this mirror is donated by METANET, the Webhosting and Full Service-Cloud Provider.
If you wish to report a bug, or if you are interested in having us mirror your free-software or open-source project, please feel free to contact us at mirror[@]metanet.ch.
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 |
Please use the canonical form https://CRAN.R-project.org/package=RxnSim to link to this page.
These binaries (installable software) and packages are in development.
They may not be fully stable and should be used with caution. We make no claims about them.