@PublicAPI public interface UpperBoundCalculator
MaxCommonSubstructure
(MCS) search.
Warning: Upper bound calculators do not perform any transformation on the input molecules, thus you should be
aware of aromatization
(and other standardization actions) before using them.
Modifier and Type | Method and Description |
---|---|
int |
calculate(Molecule query,
Molecule target,
McsSearchOptions searchOpts)
Returns an upper bound for the number of bonds the Maximum Common Substructure
of the given molecules may contain.
|
int calculate(Molecule query, Molecule target, McsSearchOptions searchOpts)
query
- the query moleculetarget
- the target moleculesearchOpts
- the options of the MCS search