High-Performance Open-Source Archive
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.html , 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.
Need mirroring services?
Contact our team at info@vpspulse.com.
Mirror powered by VPSpulse
Infrastructure sponsored by VPSPulse & Secure Payments by ArionPay.