ambit2.core.processors.quality
Class ChemicalStructureQualityCheck
java.lang.Object
ambit2.base.processors.DefaultAmbitProcessor<org.openscience.cdk.interfaces.IMolecule,ambit2.base.data.QLabel>
ambit2.core.processors.quality.ChemicalStructureQualityCheck
- All Implemented Interfaces:
- ambit2.base.interfaces.IProcessor<org.openscience.cdk.interfaces.IMolecule,ambit2.base.data.QLabel>, java.io.Serializable
public class ChemicalStructureQualityCheck
- extends ambit2.base.processors.DefaultAmbitProcessor<org.openscience.cdk.interfaces.IMolecule,ambit2.base.data.QLabel>
Verifies consistency between multiple structures, coming from different origins
2)coherence of multiple origins - compare all structures of same idchemical - assign OK if same, notOK if not same
- retrieve a chemical (by idchemical)
- retrieve structures per chemical
- calculate fingerprints per structure
- compare structure fingerprints with fingerprints from fp1024 (per chemical), if different, assign "ERROR", otherwise assign "ProbablyOK"
- (slow) select one structure and compare all other structures (same chemical) with isomrphism test; assign "ERROR" if not same.
- See Also:
- Serialized Form
Field Summary |
protected org.openscience.cdk.interfaces.IMolecule |
groundTruth
|
protected org.openscience.cdk.isomorphism.IsomorphismTester |
isoTester
|
protected ambit2.base.data.AmbitUser |
qualityVerifier
|
Fields inherited from class ambit2.base.processors.DefaultAmbitProcessor |
enabled, logger, propertyChangeSupport |
Method Summary |
org.openscience.cdk.interfaces.IMolecule |
getGroundTruth()
|
ambit2.base.data.QLabel |
process(org.openscience.cdk.interfaces.IMolecule target)
|
void |
setGroundTruth(org.openscience.cdk.interfaces.IMolecule groundTruth)
|
Methods inherited from class ambit2.base.processors.DefaultAmbitProcessor |
addPropertyChangeListener, addPropertyChangeListener, getID, isEnabled, removePropertyChangeListener, removePropertyChangeListener, setEnabled, toString |
Methods inherited from class java.lang.Object |
clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait |
qualityVerifier
protected ambit2.base.data.AmbitUser qualityVerifier
groundTruth
protected org.openscience.cdk.interfaces.IMolecule groundTruth
isoTester
protected org.openscience.cdk.isomorphism.IsomorphismTester isoTester
ChemicalStructureQualityCheck
public ChemicalStructureQualityCheck()
getGroundTruth
public org.openscience.cdk.interfaces.IMolecule getGroundTruth()
setGroundTruth
public void setGroundTruth(org.openscience.cdk.interfaces.IMolecule groundTruth)
process
public ambit2.base.data.QLabel process(org.openscience.cdk.interfaces.IMolecule target)
throws ambit2.base.exceptions.AmbitException
- Throws:
ambit2.base.exceptions.AmbitException