DOI: 10.18129/B9.bioc.fmcsR    

Mismatch Tolerant Maximum Common Substructure Searching

Bioconductor version: Release (3.6)

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>

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biocViews BiomedicalInformatics, CellBasedAssays, Cheminformatics, Clustering, DataImport, Infrastructure, MicrotitrePlateAssay, Pharmacogenetics, Pharmacogenomics, Proteomics, Software, Visualization
Version 1.20.0
In Bioconductor since BioC 2.11 (R-2.15) (5.5 years)
License Artistic-2.0
Depends R (>= 2.10.0), ChemmineR, methods
Imports RUnit, methods, ChemmineR, BiocGenerics, parallel
Suggests BiocStyle, knitr, knitcitations, knitrBootstrap
Depends On Me
Imports Me BioMedR, Rcpi
Suggests Me ChemmineR
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