This workflow loads iteratively molecules from a database. For each molecule the atom typse are perceived before the hydrogens are added and the aromaticity is detected. Than the QSAR worker calculates the selected descriptors. The result of this calculation is stored in database table.
org.openscience.cdk.applications.taverna.database.pgchem.IterativeMoleculeFromDBReader
jdbc:postgresql://localhost/cdktaverna
SELECT * FROM molecules ORDER BY id LIMIT ? OFFSET ?
org.openscience.cdk.applications.taverna.database.pgchem.InsertQSARResultsIntoDB
jdbc:postgresql://localhost/cdktaverna
INSERT INTO qsarresults
org.openscience.cdk.applications.taverna.io.iterative.IterativeFileWriter
org.openscience.cdk.applications.taverna.io.iterative.IterativeFileWriter
org.openscience.cdk.applications.taverna.database.pgchem.IterativeHasNextMoleculeFromDB
org.openscience.cdk.applications.taverna.tools.ExtractDatabaseIDFromMolecule
org.openscience.cdk.applications.taverna.atomtype.PerceiveAtomType
org.openscience.cdk.applications.taverna.tools.ImplicitHydrogenAdder
org.openscience.cdk.applications.taverna.database.pgchem.IterativeGetMoleculeFromDB
org.openscience.cdk.applications.taverna.aromaticity.DetectHueckelAromaticity
org.embl.ebi.escience.scuflworkers.java.FailIfTrue
org.openscience.cdk.applications.taverna.qsar.QSARDescriptor
org.openscience.cdk.applications.taverna.qsar.descriptors.molecular.GravitationalIndex
org.openscience.cdk.applications.taverna.qsar.descriptors.molecular.LengthOverBreadth
org.openscience.cdk.applications.taverna.qsar.descriptors.molecular.MomentOfInertia
org.openscience.cdk.applications.taverna.qsar.descriptors.molecular.WHIM
org.openscience.cdk.applications.taverna.qsar.VectorGeneratorForDBInput
Completed
Iterative_File_Writer1
Has_Next_Molecule_from_database
Scheduled
Running