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.
| Version: | 1.0.3 |
| Depends: | R (≥ 2.5.0) |
| Imports: | rJava, fingerprint, data.table, rcdk (≥ 3.4.3) |
| Published: | 2017-07-25 |
| Author: | Varun Giri [aut, cre] |
| Maintainer: | Varun Giri <varungiri at gmail.com> |
| License: | GPL-2 | GPL-3 [expanded from: GPL] |
| NeedsCompilation: | no |
| Materials: | NEWS ChangeLog |
| CRAN checks: | RxnSim results |
| Reference manual: | RxnSim.pdf |
| Package source: | RxnSim_1.0.3.tar.gz |
| Windows binaries: | r-devel: RxnSim_1.0.3.zip, r-release: RxnSim_1.0.3.zip, r-oldrel: RxnSim_1.0.3.zip |
| macOS binaries: | r-release (arm64): RxnSim_1.0.3.tgz, r-oldrel (arm64): RxnSim_1.0.3.tgz, r-release (x86_64): RxnSim_1.0.3.tgz, r-oldrel (x86_64): RxnSim_1.0.3.tgz |
| Old sources: | RxnSim archive |
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