Workflow4OUT_TAGGED_SDF00IN_SDF00Elements00OUT_NOTTYPED_SDF00OUT_SALT_SDF00OUT_TIME_CSV00OUT_QSAR_CSV00Iterative_SDfile_Reader# Of Structures Per Iteration0File0Structures10org.openscience.cdk.applications.tavernacdk-taverna-2-activity0.4org.openscience.cdk.applications.taverna.iterativeio.IterativeSDFileReaderActivity Iterative SDfile Reader Iterative I/O PROPERTY ITERATIVE READ SIZE 100 FILE EXTENSION DESCRIPTION MDL SDFile FILE P:\CDKTaverna\CHEMBL\chembl_05.sdf FILE EXTENSION .sdf net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeHueckel_Aromaticity_DetectorStructures1All Modified Structures11org.openscience.cdk.applications.tavernacdk-taverna-2-activity0.4org.openscience.cdk.applications.taverna.miscellaneous.AromaticityDetectorActivity Hueckel Aromaticity Detector Miscellaneous net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeAdd_Explicit_HydrogensStructures1Modified Structures11org.openscience.cdk.applications.tavernacdk-taverna-2-activity0.4org.openscience.cdk.applications.taverna.miscellaneous.AddExplicitHydrogensActivity Add Explicit Hydrogens Miscellaneous net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeTag_Molecules_With_UUIDStructures1Tagged Structures11org.openscience.cdk.applications.tavernacdk-taverna-2-activity0.4org.openscience.cdk.applications.taverna.miscellaneous.TagMoleculesWithUUIDActivity Tag Molecules With UUID Miscellaneous net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeMolecule_Connectivity_CheckerStructures1Accepted11Rejected11org.openscience.cdk.applications.tavernacdk-taverna-2-activity0.4org.openscience.cdk.applications.taverna.curation.MoleculeConnectivityCheckerActivity Molecule Connectivity Checker Molecule Curation ATOM COUNT CUTOFF 6 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeAtom_Type_FilterStructures1Typed Structures11NOT Typed Structures11org.openscience.cdk.applications.tavernacdk-taverna-2-activity0.4org.openscience.cdk.applications.taverna.filter.AtomTypeFilterActivity Atom Type Filter Filter net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeSDfile_WriterStructures1File0org.openscience.cdk.applications.tavernacdk-taverna-2-activity0.4org.openscience.cdk.applications.taverna.io.MDLSDFileWriterActivity SDfile Writer I/O ONE FILE PER ITERATION false FILE P:\CDKTaverna\Workflows\QSARMultithreaded\AtomTypeRejected FILE EXTENSION .sdf net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeSDfile_Writer_2Structures1File0org.openscience.cdk.applications.tavernacdk-taverna-2-activity0.4org.openscience.cdk.applications.taverna.io.MDLSDFileWriterActivity SDfile Writer I/O ONE FILE PER ITERATION false FILE P:\CDKTaverna\Workflows\QSARMultithreaded\CounterIons FILE EXTENSION .sdf net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeQSAR_Vector_GeneratorStructures1Descriptor Names00Descriptor Vector00org.openscience.cdk.applications.tavernacdk-taverna-2-activity0.4org.openscience.cdk.applications.taverna.qsar.QSARVectorGeneratorActivity QSAR Vector Generator QSAR net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeSDfile_Writer_3Structures1File0org.openscience.cdk.applications.tavernacdk-taverna-2-activity0.4org.openscience.cdk.applications.taverna.io.MDLSDFileWriterActivity SDfile Writer I/O ONE FILE PER ITERATION false FILE P:\CDKTaverna\Workflows\QSARMultithreaded\UUIDTagged FILE EXTENSION .sdf net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeQSAR_Descriptor_ThreadedStructures1Calculated Structures11Time CSV11org.openscience.cdk.applications.tavernacdk-taverna-2-activity0.4org.openscience.cdk.applications.taverna.qsar.QSARDescriptorThreadedActivity QSAR Descriptor Threaded QSAR SHOW PROGRESS true NUMBER OF USED THREADS 2 PROPERTY CHOSEN QSARDESCRIPTORS org.openscience.cdk.applications.taverna.qsar.descriptors.molecular.AtomCount org.openscience.cdk.applications.taverna.qsar.descriptors.molecular.AromaticAtomsCount org.openscience.cdk.applications.taverna.qsar.descriptors.molecular.ALOGP org.openscience.cdk.applications.taverna.qsar.descriptors.molecular.APol org.openscience.cdk.applications.taverna.qsar.descriptors.molecular.AromaticBondsCount net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeQSAR_Vector_To_CSVDescriptor Names0Descriptor Vector0CSV String11org.openscience.cdk.applications.tavernacdk-taverna-2-activity0.4org.openscience.cdk.applications.taverna.qsar.QSARVectorToCSVActivity QSAR Vector To CSV QSAR net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeCSV_File_WriterCSV Strings1File0org.openscience.cdk.applications.tavernacdk-taverna-2-activity0.4org.openscience.cdk.applications.taverna.io.CSVFileWriterActivity CSV File Writer I/O ONE FILE PER ITERATION true FILE EXTENSION .csv net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeCSV_File_Writer_2CSV Strings1File0org.openscience.cdk.applications.tavernacdk-taverna-2-activity0.4org.openscience.cdk.applications.taverna.io.CSVFileWriterActivity CSV File Writer I/O ONE FILE PER ITERATION true FILE EXTENSION .csv net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.2net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeIterative_SDfile_Reader# Of Structures Per IterationElementsIterative_SDfile_ReaderFileIN_SDFHueckel_Aromaticity_DetectorStructuresAdd_Explicit_HydrogensModified StructuresAdd_Explicit_HydrogensStructuresMolecule_Connectivity_CheckerAcceptedTag_Molecules_With_UUIDStructuresHueckel_Aromaticity_DetectorAll Modified StructuresMolecule_Connectivity_CheckerStructuresAtom_Type_FilterTyped StructuresAtom_Type_FilterStructuresIterative_SDfile_ReaderStructuresSDfile_WriterStructuresAtom_Type_FilterNOT Typed StructuresSDfile_WriterFileOUT_NOTTYPED_SDFSDfile_Writer_2StructuresMolecule_Connectivity_CheckerRejectedSDfile_Writer_2FileOUT_SALT_SDFQSAR_Vector_GeneratorStructuresQSAR_Descriptor_ThreadedCalculated StructuresSDfile_Writer_3StructuresTag_Molecules_With_UUIDTagged StructuresSDfile_Writer_3FileOUT_TAGGED_SDFQSAR_Descriptor_ThreadedStructuresTag_Molecules_With_UUIDTagged StructuresQSAR_Vector_To_CSVDescriptor NamesQSAR_Vector_GeneratorDescriptor NamesQSAR_Vector_To_CSVDescriptor VectorQSAR_Vector_GeneratorDescriptor VectorCSV_File_WriterCSV StringsQSAR_Descriptor_ThreadedTime CSVCSV_File_WriterFileOUT_TIME_CSVCSV_File_Writer_2CSV StringsQSAR_Vector_To_CSVCSV StringCSV_File_Writer_2FileOUT_QSAR_CSV 758fc428-77c1-4fc3-9d76-4e808d628f27 2011-02-18 10:51:25.927 GMT 2a79d098-cff8-4de0-961d-104743e8f1ba 2011-02-18 10:36:10.277 GMT 029cf386-3b17-4db3-be94-ceeb6acaf384 2011-02-18 10:55:28.829 GMT e8671411-53e5-4b71-a1ed-648f080e1820 2011-02-18 10:54:43.472 GMT be0a809b-eaf5-4383-b232-69e390ece4ec 2011-02-18 10:31:50.395 GMT 7c8ca14f-23fa-4731-a011-00e564486853 2011-02-18 10:49:09.864 GMT