Class RootAtomPairSource
- java.lang.Object
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- com.actelion.research.chem.reaction.mapping.RootAtomPairSource
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public class RootAtomPairSource extends java.lang.Object
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Constructor Summary
Constructors Constructor Description RootAtomPairSource(StereoMolecule reactant, StereoMolecule product, int[] reactantMapNo, int[] productMapNo)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description int
getManualMapCount()
int
getMappableAtomCount()
boolean
hasNextPairSequence()
com.actelion.research.chem.reaction.mapping.RootAtomPair
nextPair()
This creates and returns the next reactant/product atom pair to serve as starting point for building equivalent atom graphs that logically match reactant subgraphs to product subgraphs.
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Constructor Detail
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RootAtomPairSource
public RootAtomPairSource(StereoMolecule reactant, StereoMolecule product, int[] reactantMapNo, int[] productMapNo)
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Method Detail
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getMappableAtomCount
public int getMappableAtomCount()
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getManualMapCount
public int getManualMapCount()
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hasNextPairSequence
public boolean hasNextPairSequence()
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nextPair
public com.actelion.research.chem.reaction.mapping.RootAtomPair nextPair()
This creates and returns the next reactant/product atom pair to serve as starting point for building equivalent atom graphs that logically match reactant subgraphs to product subgraphs. The most plausible atom pair regarding reactant to product atom similarity is returned first. If multiple equi-plausible pairs exist, the permutation value passed to the constructor determines, which of the pairs is returned. Root atom pairs meet these conditions:
- they match in terms of circular fragment on reactant and products side
- if multiple symmetrically equivalent pairs exist, exactly one of them is marked as allowed root pair
- each of the reactant and product atoms have at least one unmapped neighbour- Returns:
- pair of currently obvious root atom pairs
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