Package: RxnSim 1.0.4
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>.
Authors:
RxnSim_1.0.4.tar.gz
RxnSim_1.0.4.zip(r-4.5)RxnSim_1.0.4.zip(r-4.4)RxnSim_1.0.4.zip(r-4.3)
RxnSim_1.0.4.tgz(r-4.4-any)RxnSim_1.0.4.tgz(r-4.3-any)
RxnSim_1.0.4.tar.gz(r-4.5-noble)RxnSim_1.0.4.tar.gz(r-4.4-noble)
RxnSim_1.0.4.tgz(r-4.4-emscripten)RxnSim_1.0.4.tgz(r-4.3-emscripten)
RxnSim.pdf |RxnSim.html✨
RxnSim/json (API)
NEWS
| # Install 'RxnSim' in R: |
| install.packages('RxnSim', repos = c('https://varungiri.r-universe.dev', 'https://cloud.r-project.org')) |
Bug tracker:https://github.com/varungiri/rxnsim/issues
Last updated 1 years agofrom:e235374bef. Checks:OK: 7. Indexed: yes.
| Target | Result | Date |
|---|---|---|
| Doc / Vignettes | OK | Oct 31 2024 |
| R-4.5-win | OK | Oct 31 2024 |
| R-4.5-linux | OK | Oct 31 2024 |
| R-4.4-win | OK | Oct 31 2024 |
| R-4.4-mac | OK | Oct 31 2024 |
| R-4.3-win | OK | Oct 31 2024 |
| R-4.3-mac | OK | Oct 31 2024 |
Exports:ms.computems.compute.PCAms.compute.sim.matrixms.maskrs.clearCachers.computers.compute.DBrs.compute.listrs.compute.sim.matrixrs.makeDBrs.mask
Dependencies:data.tablefingerprintiteratorsitertoolspngrcdkrcdklibsrJava
Readme and manuals
Help Manual
| Help page | Topics |
|---|---|
| Functions to compute chemical reaction and molecular similarity | RxnSim-package RxnSim rxnsim |
| Computes Similarity of Molecules | ms.compute ms.compute.PCA ms.compute.sim.matrix |
| Clears Fingerprint Cache | rs.clearCache |
| Computes Similarity of Reactions | rs.compute rs.compute.DB rs.compute.list rs.compute.sim.matrix |
| Converts Text File to Reaction Database | rs.makeDB |
| Masks a Sub-structure in Input Molecule or Reaction | ms.mask rs.mask |
