Class MappingScorer
- java.lang.Object
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- com.actelion.research.chem.reaction.mapping.MappingScorer
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public class MappingScorer extends java.lang.Object
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Constructor Summary
Constructors Constructor Description MappingScorer(StereoMolecule reactant, StereoMolecule product)
Instantiates a mapping scorer that judges the quality of a mapping by adding penalties for every bond being broken, created, or changed.
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description int[]
createReactantToProductAtomMap(int[] reactantMapNo, int[] productMapNo)
float
scoreMapping(int[] reactantToProductAtom)
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Constructor Detail
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MappingScorer
public MappingScorer(StereoMolecule reactant, StereoMolecule product)
Instantiates a mapping scorer that judges the quality of a mapping by adding penalties for every bond being broken, created, or changed. In principle the panelty for any created or broken bond is 2.0, and for any changed bond order is 1.0. A change from/to delocalized to/from single or double is considered a change. Broken or created bonds at typical break locations, e.g. ester cleavage, get slightly lower penalties than 2.0. Changes of implicit hydrogen counts contribute with a factor of 2.0.- Parameters:
reactant
-product
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Method Detail
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createReactantToProductAtomMap
public int[] createReactantToProductAtomMap(int[] reactantMapNo, int[] productMapNo)
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scoreMapping
public float scoreMapping(int[] reactantToProductAtom)
- Parameters:
reactantToProductAtom
-- Returns:
- the mapping score considering all (score is negative value; 0: no bond changes)
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