bioconda / packages / bioconductor-fmcsr 1.36.0

Mismatch Tolerant Maximum Common Substructure Searching

Installers

Info: This package contains files in non-standard labels.

conda install

  • linux-64  v1.36.0
  • osx-64  v1.36.0
To install this package with conda run one of the following:
conda install -c bioconda bioconductor-fmcsr
conda install -c bioconda/label/gcc7 bioconductor-fmcsr

Description

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.


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