public class ChemicalFilters extends BaseFilter
Constructor and Description |
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ChemicalFilters(org.openscience.cdk.interfaces.IAtomContainer sourceMol,
org.openscience.cdk.interfaces.IAtomContainer targetMol) |
ChemicalFilters(org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer sourceMol,
org.openscience.cdk.interfaces.IAtomContainer targetMol) |
Modifier and Type | Method and Description |
---|---|
protected java.util.List<AtomAtomMapping> |
getMCSList() |
java.util.List<java.lang.Double> |
getSortedEnergy()
Return sorted energy in ascending order.
|
java.util.List<java.lang.Integer> |
getSortedFragment()
Return sorted fragment in ascending order of the size.
|
java.util.List<java.lang.Double> |
getStereoMatches()
Return Stereo matches in descending order.
|
void |
sortResultsByEnergies()
Sort MCS solution by bond breaking energy.
|
void |
sortResultsByFragments()
Sort solution by ascending order of the fragment count.
|
void |
sortResultsByStereoAndBondMatch()
Sort MCS solution by stereo and bond type matches.
|
getQuery, getTarget
public ChemicalFilters(org.openscience.cdk.interfaces.IAtomContainer sourceMol, org.openscience.cdk.interfaces.IAtomContainer targetMol)
sourceMol
- targetMol
- public ChemicalFilters(org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer sourceMol, org.openscience.cdk.interfaces.IAtomContainer targetMol)
sourceMol
- targetMol
- public void sortResultsByEnergies() throws org.openscience.cdk.exception.CDKException
org.openscience.cdk.exception.CDKException
public void sortResultsByFragments()
public void sortResultsByStereoAndBondMatch() throws org.openscience.cdk.exception.CDKException
org.openscience.cdk.exception.CDKException
public java.util.List<java.lang.Double> getSortedEnergy()
public java.util.List<java.lang.Integer> getSortedFragment()
public java.util.List<java.lang.Double> getStereoMatches()
protected java.util.List<AtomAtomMapping> getMCSList()