Class StandardUpperBoundCalculator
- java.lang.Object
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- com.chemaxon.search.mcs.upperbound.StandardUpperBoundCalculator
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- All Implemented Interfaces:
UpperBoundCalculator
@PublicAPI public final class StandardUpperBoundCalculator extends Object implements UpperBoundCalculator
This class implements a max-weight matching-based upper bound calculator for the MCS problem.
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Constructor Summary
Constructors Constructor Description StandardUpperBoundCalculator()
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Method Summary
All Methods Instance Methods Concrete 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
public int calculate(Molecule query, Molecule target, McsSearchOptions searchOpts)
Description copied from interface:UpperBoundCalculator
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.- Specified by:
calculate
in interfaceUpperBoundCalculator
- 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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