public class GraphMatching extends IGraphMatching implements java.io.Serializable
Constructor and Description |
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GraphMatching(java.lang.String reaction_ID,
org.openscience.cdk.interfaces.IAtomContainer eductOrg,
org.openscience.cdk.interfaces.IAtomContainer productOrg,
java.lang.String suffix,
boolean removeHydrogen)
Creates a new instance of GraphMatching
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Modifier and Type | Method and Description |
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protected java.util.Map<org.openscience.cdk.interfaces.IAtom,org.openscience.cdk.interfaces.IAtom> |
getFirstAtomMapping() |
org.openscience.cdk.interfaces.IAtomContainer |
getMatchedPart() |
org.openscience.cdk.interfaces.IAtomContainer |
getRemainingEduct() |
org.openscience.cdk.interfaces.IAtomContainer |
getRemainingProduct() |
boolean |
mcsMatch(Holder holder,
boolean removeHydrogen,
java.lang.Integer substrateIndex,
java.lang.Integer productIndex,
java.util.BitSet eductFP,
java.util.BitSet prodFP) |
int |
removeMatchedAtomsAndUpdateAAM(org.openscience.cdk.interfaces.IReaction reaction)
Removed matched part from the reaction
|
setMCSUpdationFlags
public GraphMatching(java.lang.String reaction_ID, org.openscience.cdk.interfaces.IAtomContainer eductOrg, org.openscience.cdk.interfaces.IAtomContainer productOrg, java.lang.String suffix, boolean removeHydrogen) throws java.lang.Exception
reaction_ID
- eductOrg
- productOrg
- suffix
- removeHydrogen
- java.lang.Exception
public boolean mcsMatch(Holder holder, boolean removeHydrogen, java.lang.Integer substrateIndex, java.lang.Integer productIndex, java.util.BitSet eductFP, java.util.BitSet prodFP)
mcsMatch
in class IGraphMatching
holder
- removeHydrogen
- substrateIndex
- productIndex
- eductFP
- prodFP
- public int removeMatchedAtomsAndUpdateAAM(org.openscience.cdk.interfaces.IReaction reaction)
IGraphMatching
removeMatchedAtomsAndUpdateAAM
in class IGraphMatching
reaction
- public org.openscience.cdk.interfaces.IAtomContainer getRemainingEduct()
getRemainingEduct
in class IGraphMatching
public org.openscience.cdk.interfaces.IAtomContainer getRemainingProduct()
getRemainingProduct
in class IGraphMatching
protected java.util.Map<org.openscience.cdk.interfaces.IAtom,org.openscience.cdk.interfaces.IAtom> getFirstAtomMapping()
public org.openscience.cdk.interfaces.IAtomContainer getMatchedPart()
getMatchedPart
in class IGraphMatching