fmcstest

Sample compound structures stored in SDF format.

datasets

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.

Thomas Girke

fmcsR

fmcstest: SD file stored in `SDFset` object

Description

Usage

Arguments

format

source

Details

References

Examples