girke-lab/fmcsR: Mismatch Tolerant Maximum Common Substructure Searching

The fmcsR package introduces an efficient maximum common substructure (MCS) algorithms combined with a novel matching strategy that allows for atom and/or bond mismatches in the substructures shared among two small molecules. The resulting flexible MCSs (FMCSs) are often larger than strict MCSs, resulting in the identification of more common features in their source structures, as well as a higher sensitivity in finding compounds with weak structural similarities. The fmcsR package provides several utilities to use the FMCS algorithm for pairwise compound comparisons, structure similarity searching and clustering.

Getting started

Package details

AuthorYan Wang, Tyler Backman, Kevin Horan, Thomas Girke
Bioconductor views BiomedicalInformatics CellBasedAssays Cheminformatics Clustering DataImport Infrastructure MicrotitrePlateAssay Pharmacogenetics Pharmacogenomics Proteomics Visualization
MaintainerThomas Girke <[email protected]>
LicenseArtistic-2.0
Version1.13.3
URL https://github.com/girke-lab/fmcsR
Package repositoryView on GitHub
Installation Install the latest version of this package by entering the following in R:
install.packages("devtools")
library(devtools)
install_github("girke-lab/fmcsR")
girke-lab/fmcsR documentation built on May 14, 2017, 10:57 a.m.