Class StandardUpperBoundCalculator
java.lang.Object
com.chemaxon.search.mcs.upperbound.StandardUpperBoundCalculator
- 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
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Method Summary
Modifier and TypeMethodDescriptionint
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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Constructor Details
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StandardUpperBoundCalculator
public StandardUpperBoundCalculator()
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Method Details
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calculate
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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