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.

Install the latest version of this package by entering the following in R:
source("https://bioconductor.org/biocLite.R")
biocLite("fmcsR")
AuthorYan Wang, Tyler Backman, Kevin Horan, Thomas Girke
Bioconductor views BiomedicalInformatics CellBasedAssays Cheminformatics Clustering DataImport Infrastructure MicrotitrePlateAssay Pharmacogenetics Pharmacogenomics Proteomics Visualization
Date of publicationNone
MaintainerThomas Girke <thomas.girke@ucr.edu>
LicenseArtistic-2.0
Version1.16.0
https://github.com/girke-lab/fmcsR

View on Bioconductor

Files

DESCRIPTION
NAMESPACE
R
R/fmcs.R R/fmcsBatch.R
README
README.md
autogen.sh
build
build/vignette.rds
config.h
config.h.in
configure
configure.ac
data
data/fmcstest.rda
inst
inst/CITATION
inst/NEWS.Rd
inst/doc
inst/doc/fmcsR.R
inst/doc/fmcsR.Rmd
inst/doc/fmcsR.html
inst/unitTests
inst/unitTests/test_main.R
man
man/MCS-class.Rd man/fmcs.Rd man/fmcsBatch.Rd man/fmcsR-package.Rd man/fmcstest.Rd man/mcs2sdfset.Rd man/plotMCS.Rd
src
src/MCS.cpp
src/MCS.h
src/MCSCompound.cpp
src/MCSCompound.h
src/MCSList.h
src/MCSMap.cpp
src/MCSMap.h
src/MCSRingDetector.cpp
src/MCSRingDetector.h
src/Makevars
src/Makevars.in
src/fmcs_R_wrap.cpp
src/util.cpp
src/util.h
vignettes
vignettes/Makefile_bootstrap
vignettes/bibtex.bib
vignettes/fmcsR.Rmd
vignettes/fmcsR.Rmd_bootstrap
vignettes/header.html
vignettes/html.template_bootstrap
vignettes/references.bib

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