Package: RxnSim 1.0.4

Varun Giri

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.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://cran.r-universe.dev', 'https://cloud.r-project.org'))

Peer review:

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

This package does not link to any Github/Gitlab/R-forge repository. No issue tracker or development information is available.

openjdk

2.35 score 3 stars 15 scripts 167 downloads 11 exports 8 dependencies

Last updated 1 years agofrom:1179972a7b. Checks:OK: 2. Indexed: no.

TargetResultDate
Doc / VignettesOKDec 03 2024
R-4.5-linuxOKDec 03 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 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