recipe bioconductor-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.

package bioconductor-fmcsr

(downloads) docker_bioconductor-fmcsr


1.30.0-0, 1.28.0-0, 1.26.0-1, 1.24.0-0

Required By


With an activated Bioconda channel (see 2. Set up channels), install with:

conda install bioconductor-fmcsr

and update with:

conda update bioconductor-fmcsr

or use the docker container:

docker pull<tag>

(see bioconductor-fmcsr/tags for valid values for <tag>)