Interface UpperBoundCalculator
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- All Known Implementing Classes:
FastUpperBoundCalculator
,StandardUpperBoundCalculator
@PublicAPI public interface UpperBoundCalculator
An interface for providing upper bound calculation forMaxCommonSubstructure
(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.
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Method Summary
All Methods Instance Methods Abstract Methods Modifier and Type Method 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.
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Method Detail
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calculate
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. Matching atoms and bonds is done based on the specified search options.- Parameters:
query
- the query moleculetarget
- the target moleculesearchOpts
- the options of the MCS search- Returns:
- an upper bound on the number of bonds of the MCS
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