Mismatch Tolerant Maximum Common Substructure Searching
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.