This is the development version of fmcsR; for the stable release version, see fmcsR.
Mismatch Tolerant Maximum Common Substructure SearchingBioconductor version: Development (3.22)
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.
Author: Yan Wang, Tyler Backman, Kevin Horan, Thomas Girke
Maintainer: Thomas Girke <thomas.girke at ucr.edu>
Citation (from within R, entercitation("fmcsR")): Installation
To install this package, start R (version "4.5") and enter:
if (!require("BiocManager", quietly = TRUE))
install.packages("BiocManager")
# The following initializes usage of Bioc devel
BiocManager::install(version='devel')
BiocManager::install("fmcsR")
For older versions of R, please refer to the appropriate Bioconductor release.
DocumentationTo view documentation for the version of this package installed in your system, start R and enter:
browseVignettes("fmcsR")Follow Installation instructions to use this package in your R session.
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