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:Varun Giri [aut, cre]

RxnSim_1.0.4.tar.gz
RxnSim_1.0.4.zip(r-4.7)RxnSim_1.0.4.zip(r-4.6)RxnSim_1.0.4.zip(r-4.5)
RxnSim_1.0.4.tgz(r-4.6-any)RxnSim_1.0.4.tgz(r-4.5-any)
RxnSim_1.0.4.tar.gz(r-4.7-any)RxnSim_1.0.4.tar.gz(r-4.6-any)
RxnSim_1.0.4.tgz(r-4.6-emscripten)
manual.pdf |manual.html✨
card.svg |card.png
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

Uses libs:
  • openjdk– OpenJDK Java runtime, using Hotspot JIT

On CRAN:

Conda:

openjdk

3.18 score 2 stars 15 scripts 175 downloads 11 exports 8 dependencies

Last updated from:e235374bef. Checks:9 OK. Indexed: yes.

TargetResultTimeFilesSyslog
linux-devel-x86_64OK134
source / vignettesOK169
linux-release-x86_64OK117
macos-release-arm64OK141
macos-oldrel-arm64OK169
windows-develOK87
windows-releaseOK87
windows-oldrelOK79
wasm-releaseOK106

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 pageTopics
Functions to compute chemical reaction and molecular similarityRxnSim-package RxnSim rxnsim
Computes Similarity of Moleculesms.compute ms.compute.PCA ms.compute.sim.matrix
Clears Fingerprint Cachers.clearCache
Computes Similarity of Reactionsrs.compute rs.compute.DB rs.compute.list rs.compute.sim.matrix
Converts Text File to Reaction Databasers.makeDB
Masks a Sub-structure in Input Molecule or Reactionms.mask rs.mask