To install this package, start R and enter:

source("http://bioconductor.org/biocLite.R")
biocLite("fmcsR")

In most cases, you don't need to download the package archive at all.

fmcsR

 

Mismatch Tolerant Maximum Common Substructure Searching

Bioconductor version: Release (3.1)

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, enter citation("fmcsR")):

Installation

To install this package, start R and enter:

source("http://bioconductor.org/biocLite.R")
biocLite("fmcsR")

Documentation

To view documentation for the version of this package installed in your system, start R and enter:

browseVignettes("fmcsR")

 

HTML R Script fmcsR
PDF   Reference Manual
Text   README
Text   NEWS

Details

biocViews BiomedicalInformatics, CellBasedAssays, Cheminformatics, Clustering, DataImport, Infrastructure, MicrotitrePlateAssay, Pharmacogenetics, Pharmacogenomics, Proteomics, Software, Visualization
Version 1.10.3
In Bioconductor since BioC 2.11 (R-2.15) (2.5 years)
License Artistic-2.0
Depends R (>= 2.10.0), ChemmineR, methods
Imports RUnit, methods, ChemmineR, BiocGenerics, parallel
LinkingTo
Suggests BiocStyle, knitr, knitcitations, knitrBootstrap
SystemRequirements
Enhances
URL https://github.com/girke-lab/fmcsR
Depends On Me
Imports Me Rcpi
Suggests Me ChemmineR
Build Report  

Package Archives

Follow Installation instructions to use this package in your R session.

Package Source fmcsR_1.10.3.tar.gz
Windows Binary fmcsR_1.10.3.zip (32- & 64-bit)
Mac OS X 10.6 (Snow Leopard) fmcsR_1.10.3.tgz
Mac OS X 10.9 (Mavericks) fmcsR_1.10.3.tgz
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