mcs2sdfset

Arguments to be passed to/from other methods.

Helper function to run <code>atomsubset</code> from <code>ChemmineR</code> library on MCS
objects in order to obtain their results in <code>SDFset</code> format.

utilities

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.

mcs2sdfset: Return MCS object as SDFset

Description

Usage

Arguments

Value

Details

References

See Also

Examples