Clustering_of_Molecular_Compounds_with_BioDICE_Clustering_Visualization_ToolMOSS_minimum_support_focus00 For example, you could download: http://biolab.pa.icar.cnr.it/files/tools/biodice/101_example_focus.txt 2014-01-09 11:28:02.995 CET A text file with a list of minimal support focuse values for MoSS, one for each line. 2014-01-09 11:28:34.651 CET CompoundsList00 For example, you could download: http://biolab.pa.icar.cnr.it/files/tools/biodice/101_anticancer_drugs.txt 2014-01-09 11:29:27.462 CET A text file with a list of molecular compound names (or Chemspider IDs), one for each line. 2014-01-09 11:29:19.573 CET MOSS_subMOSS_idsMOSS_warningsBioDICE_clustering_results A list of compound clusters. 2014-01-09 11:31:52.45 CET tokenvalue00net.sf.taverna.t2.activitiesstringconstant-activity1.3net.sf.taverna.t2.activities.stringconstant.StringConstantActivity 5f64b645-12f3-4f19-a31d-1b8cba78fcc7 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeMoSSCSID2compounds_list1focus1SMILES2sub00ids00warnings11net.sf.taverna.t2.activitiesbeanshell-activity1.3net.sf.taverna.t2.activities.beanshell.BeanshellActivity SMILES 2 text/plain java.lang.String true compounds_list 1 text/plain java.lang.String true focus 1 text/plain java.lang.String true CSID 2 text/plain java.lang.String true sub 0 0 ids 0 0 warnings 1 1 workflow moss.jar moss.jar (missing file!) net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeRead_ids_Filefileurl0filecontents00net.sf.taverna.t2.activitieslocalworker-activity1.3net.sf.taverna.t2.activities.localworker.LocalworkerActivity fileurl 0 'text/plain' java.lang.String true encoding 0 'text/plain' java.lang.String true filecontents 0 'text/plain' 0 workflow net.sourceforge.taverna.scuflworkers.io.TextFileReader net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeRead_sub_Filefileurl0filecontents00net.sf.taverna.t2.activitieslocalworker-activity1.3net.sf.taverna.t2.activities.localworker.LocalworkerActivity fileurl 0 'text/plain' java.lang.String true encoding 0 'text/plain' java.lang.String true filecontents 0 'text/plain' 0 workflow net.sourceforge.taverna.scuflworkers.io.TextFileReader net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeWorkflow1chemspider_token0SimpleSearch_parameters0SMILES11CSID11net.sf.taverna.t2.activitiesdataflow-activity1.3net.sf.taverna.t2.activities.dataflow.DataflowActivitynet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeSplit_string_into_string_list_by_regular_expressionregex0string0split11net.sf.taverna.t2.activitieslocalworker-activity1.3net.sf.taverna.t2.activities.localworker.LocalworkerActivity string 0 'text/plain' java.lang.String true regex 0 'text/plain' java.lang.String true split 1 l('text/plain') 1 workflow org.embl.ebi.escience.scuflworkers.java.SplitByRegex net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeRegex_1value00net.sf.taverna.t2.activitiesstringconstant-activity1.3net.sf.taverna.t2.activities.stringconstant.StringConstantActivity \n net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeSplit_string_into_string_list_by_regular_expression_2string0regex0split11net.sf.taverna.t2.activitieslocalworker-activity1.3net.sf.taverna.t2.activities.localworker.LocalworkerActivity string 0 'text/plain' java.lang.String true regex 0 'text/plain' java.lang.String true split 1 l('text/plain') 1 workflow org.embl.ebi.escience.scuflworkers.java.SplitByRegex net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeRegex_2value00net.sf.taverna.t2.activitiesstringconstant-activity1.3net.sf.taverna.t2.activities.stringconstant.StringConstantActivity \n net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeBioDICEids0compoundID1smiles1clustering_results11icar.cnr.itFLSOM-activity1.10icar.cnr.it.FLSOM.FLSOMActivity 0.95 0.15 0.3 0.1 15 100 100 15 30 true net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeFlatten_CSIDinputlist2outputlist11net.sf.taverna.t2.activitieslocalworker-activity1.3net.sf.taverna.t2.activities.localworker.LocalworkerActivity inputlist 2 l(l('')) [B true outputlist 1 l('') 1 workflow org.embl.ebi.escience.scuflworkers.java.FlattenList net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeFlatten_SMILESinputlist2outputlist11net.sf.taverna.t2.activitieslocalworker-activity1.3net.sf.taverna.t2.activities.localworker.LocalworkerActivity inputlist 2 l(l('')) [B true outputlist 1 l('') 1 workflow org.embl.ebi.escience.scuflworkers.java.FlattenList net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeMoSSCSIDWorkflow1CSIDMoSScompounds_listSplit_string_into_string_list_by_regular_expressionsplitMoSSfocusSplit_string_into_string_list_by_regular_expression_2splitMoSSSMILESWorkflow1SMILESRead_ids_FilefileurlMoSSidsRead_sub_FilefileurlMoSSsubWorkflow1chemspider_tokentokenvalueWorkflow1SimpleSearch_parametersSplit_string_into_string_list_by_regular_expressionsplitSplit_string_into_string_list_by_regular_expressionregexRegex_1valueSplit_string_into_string_list_by_regular_expressionstringCompoundsListSplit_string_into_string_list_by_regular_expression_2stringMOSS_minimum_support_focusSplit_string_into_string_list_by_regular_expression_2regexRegex_2valueBioDICEidsRead_ids_FilefilecontentsBioDICEcompoundIDFlatten_CSIDoutputlistBioDICEsmilesFlatten_SMILESoutputlistFlatten_CSIDinputlistWorkflow1CSIDFlatten_SMILESinputlistWorkflow1SMILESMOSS_subRead_sub_FilefilecontentsMOSS_idsRead_ids_FilefilecontentsMOSS_warningsMoSSwarningsBioDICE_clustering_resultsBioDICEclustering_results dc2a13dd-7b7b-4123-9a1a-9f503ba51f08 2012-12-18 12:29:47.62 CET 5a0db0b9-6258-426b-beb7-873b668cd2f9 2012-12-18 12:07:59.405 CET 55d1d643-ddf6-4f07-82d7-ccdb4556aa86 2013-12-23 16:03:40.126 CET c9cf06aa-e7af-4799-a007-35e679fb0420 2013-04-11 15:35:21.457 CEST 7d9b9cf9-5b61-457b-88d9-4ad76eef7666 2014-01-09 11:29:27.724 CET 889ce345-6915-4178-a552-fba1d28b4a9b 2012-12-18 12:15:35.289 CET 3c210919-fe6a-417d-a70a-c9446dc5a8ee 2013-04-11 14:45:57.217 CEST daae9591-b8d4-414b-af0c-614b6b2f2174 2013-12-18 14:54:15.447 CET e58e7488-23ab-4893-9a95-b03d098a287d 2013-05-03 14:39:11.613 CEST 8598ab0d-ff2d-4ace-bb24-50cb6a695486 2013-12-16 09:20:26.145 CET b75d8eac-ad02-415a-aa25-6ee51c6fbac4 2012-12-18 12:30:58.890 CET a522c126-23ce-426c-86ef-407ffceb2230 2012-12-18 16:48:59.537 CET d1e25d35-270a-47fe-bc26-a978d9e34227 2013-04-10 12:42:49.574 CEST eba06e49-40a1-4287-a6eb-0b7b7bd1c27f 2012-12-18 12:10:47.910 CET 25a6b815-4673-4bf4-b6df-add0c98c2e29 2013-05-28 14:54:26.247 CEST f130c171-55ee-41f3-ac85-1460ea4751b5 2013-12-23 13:10:39.18 CET 7a26a548-bfb3-4311-9a39-d74056efed5e 2012-12-19 11:24:27.916 CET 0c212ab3-79cc-4f31-8b9f-3870792de925 2012-12-18 17:51:23.75 CET 81e714a0-c9ad-4724-8e3d-cfe21a9c1ec1 2013-04-10 12:39:41.855 CEST 359295d8-7ac0-4867-ab6b-477c7092d93c 2013-12-20 08:19:06.376 CET e1841fa8-e45b-4a29-8329-515625bcee49 2013-04-11 15:37:18.254 CEST This workflow downloads an input set of molecular compounds in SMILES format, using Chemspider service. The most frequent molecular fragments are extracted by means of MoSS tool (see http://www.borgelt.net/moss.html) , in order to obtain a set of features for each compound. Then a clustering and a visual exploration of the input dataset is performed by BioDICE service (see http://biolab.pa.icar.cnr.it/biodice.html), implementing Fast Learning Self-Organized Map (FLSOM) algorithm. Finally the output is a list of compounds for each cluster. The workflow requires as input a text file with a list of compounds names (or Chemspider IDs) and a file with a list of MoSS minimal support focus values (see MoSS docuemntation http://www.borgelt.net/doc/moss/moss.html for a detailed description). 2014-01-09 11:35:06.249 CET b7bab431-e3fa-4f8d-8c8b-674184186b3e 2012-12-18 17:55:36.221 CET a489dc3e-0757-44a4-b0b0-c085d9a8cb33 2012-12-18 17:29:29.738 CET 79f77719-d570-4ca4-87b8-028e95461b26 2013-04-11 14:54:54.529 CEST ee0f566c-956b-4955-aa17-644cecb42fec 2012-12-18 12:23:09.508 CET d19dc8a3-96c9-4884-ad01-441318f14f01 2012-12-19 11:12:49.107 CET 8f0d3352-0ae0-414b-abaa-86dc2785d70f 2012-12-18 12:12:21.451 CET Clustering of Molecular Compounds with BioDICE Clustering Visualization Tool 2014-01-09 11:35:18.224 CET 2b58c88e-5f21-454f-ad86-bc3d7939fc60 2013-04-11 15:41:38.103 CEST 93a6f165-0b7a-489a-b378-258b1401e14d 2013-04-11 15:39:33.40 CEST 22fdbbbe-fdf8-493f-94dc-34e04ec34696 2013-04-11 15:10:42.528 CEST b7242b2b-10a0-4309-a785-2ea0602de3c5 2012-12-18 12:53:42.336 CET 1ddcbe38-5b2d-4d86-ae1f-a0d4d867dda2 2013-04-11 14:48:45.170 CEST f119b547-4053-4ff9-8684-8f2aeb11b058 2013-04-11 14:54:01.451 CEST 80aa4d80-7b3b-41c2-9b38-16e3ec897b6b 2013-05-28 14:46:47.650 CEST 8c542ea6-71aa-4af5-90f5-f99bb1e04d02 2012-12-18 16:44:41.257 CET 9a863e3b-a0a7-4bd9-8f56-3aeda766baf1 2014-01-09 11:38:14.427 CET Antonino Fiannaca, Massimo La Rosa 2014-01-09 11:36:06.891 CET 0be59461-68c4-4580-9386-971102038b69 2013-04-11 15:09:21.512 CEST fa702408-4afc-4e5c-bc51-9c50e207b8bb 2013-12-13 11:54:22.805 CET 3e2c2b78-8f7a-4952-af61-9cfbc58b8f05 2012-12-18 17:35:28.273 CET 48c299b0-213d-4549-bd4d-067ecaa9ef8c 2013-05-28 14:58:27.261 CEST 7fecc999-cfa4-4e16-95dd-0b14c428cae5 2012-12-18 12:22:02.661 CET 3bf43be7-b5cb-4e77-bd79-3f4b6319515b 2013-12-13 11:47:26.232 CET f028be4a-3332-4a94-959d-8f852409416d 2012-12-18 17:22:09.404 CET f6de9957-75e5-4ce0-959c-aa02da409c7c 2012-12-18 12:28:43.341 CET f32ce13c-f2fa-4c12-ba8d-aaea39be4aff 2013-12-09 12:58:45.737 CET Workflow1SimpleSearch_parameters00chemspider_token00SMILESCSIDSimpleSearchparameters0parameters00net.sf.taverna.t2.activitieswsdl-activity1.3net.sf.taverna.t2.activities.wsdl.WSDLActivity http://www.chemspider.com/Search.asmx?WSDL SimpleSearch net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeGetCompoundInfoparameters0parameters00net.sf.taverna.t2.activitieswsdl-activity1.3net.sf.taverna.t2.activities.wsdl.WSDLActivity http://www.chemspider.com/Search.asmx?WSDL GetCompoundInfo net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeSimpleSearch_inputquery0token0output00net.sf.taverna.t2.activitieswsdl-activity1.3net.sf.taverna.t2.activities.wsdl.xmlsplitter.XMLInputSplitterActivity query 0 'text/plain' false token 0 'text/plain' false output 0 'text/xml' 0 <s:extensions xmlns:s="http://org.embl.ebi.escience/xscufl/0.1alpha"><s:complextype optional="false" unbounded="false" typename="SimpleSearch" name="parameters" qname="{http://www.chemspider.com/}SimpleSearch"><s:elements><s:basetype optional="true" unbounded="false" typename="string" name="query" qname="{http://www.chemspider.com/}&gt;SimpleSearch&gt;query" /><s:basetype optional="true" unbounded="false" typename="string" name="token" qname="{http://www.chemspider.com/}&gt;SimpleSearch&gt;token" /></s:elements></s:complextype></s:extensions> net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeSimpleSearch_outputinput0SimpleSearchResult11net.sf.taverna.t2.activitieswsdl-activity1.3net.sf.taverna.t2.activities.wsdl.xmlsplitter.XMLOutputSplitterActivity input 0 'text/xml' java.lang.String false SimpleSearchResult 1 l('text/plain') 1 <s:extensions xmlns:s="http://org.embl.ebi.escience/xscufl/0.1alpha"><s:complextype optional="false" unbounded="false" typename="SimpleSearchResponse" name="parameters" qname="{http://www.chemspider.com/}SimpleSearchResponse"><s:elements><s:arraytype optional="true" unbounded="false" wrapped="true" typename="ArrayOfInt" name="SimpleSearchResult" qname="{http://www.chemspider.com/}&gt;SimpleSearchResponse&gt;SimpleSearchResult"><s:elementtype><s:basetype optional="false" unbounded="false" typename="int" name="" qname="{http://www.w3.org/2001/XMLSchema}int" /></s:elementtype></s:arraytype></s:elements></s:complextype></s:extensions> net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeGetCompoundInfo_inputCSID0token0output00net.sf.taverna.t2.activitieswsdl-activity1.3net.sf.taverna.t2.activities.wsdl.xmlsplitter.XMLInputSplitterActivity CSID 0 'text/plain' false token 0 'text/plain' false output 0 'text/xml' 0 <s:extensions xmlns:s="http://org.embl.ebi.escience/xscufl/0.1alpha"><s:complextype optional="false" unbounded="false" typename="GetCompoundInfo" name="parameters" qname="{http://www.chemspider.com/}GetCompoundInfo"><s:elements><s:basetype optional="false" unbounded="false" typename="int" name="CSID" qname="{http://www.chemspider.com/}&gt;GetCompoundInfo&gt;CSID" /><s:basetype optional="true" unbounded="false" typename="string" name="token" qname="{http://www.chemspider.com/}&gt;GetCompoundInfo&gt;token" /></s:elements></s:complextype></s:extensions> net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeGetCompoundInfo_outputinput0GetCompoundInfoResult00net.sf.taverna.t2.activitieswsdl-activity1.3net.sf.taverna.t2.activities.wsdl.xmlsplitter.XMLOutputSplitterActivity input 0 'text/xml' java.lang.String false GetCompoundInfoResult 0 'text/xml' 0 <s:extensions xmlns:s="http://org.embl.ebi.escience/xscufl/0.1alpha"><s:complextype optional="false" unbounded="false" typename="GetCompoundInfoResponse" name="parameters" qname="{http://www.chemspider.com/}GetCompoundInfoResponse"><s:elements><s:complextype optional="false" unbounded="false" typename="CompoundInfo" name="GetCompoundInfoResult" qname="{http://www.chemspider.com/}&gt;GetCompoundInfoResponse&gt;GetCompoundInfoResult"><s:elements><s:basetype optional="false" unbounded="false" typename="int" name="CSID" qname="{http://www.chemspider.com/}CompoundInfo&gt;CSID" /><s:basetype optional="true" unbounded="false" typename="string" name="InChI" qname="{http://www.chemspider.com/}CompoundInfo&gt;InChI" /><s:basetype optional="true" unbounded="false" typename="string" name="InChIKey" qname="{http://www.chemspider.com/}CompoundInfo&gt;InChIKey" /><s:basetype optional="true" unbounded="false" typename="string" name="SMILES" qname="{http://www.chemspider.com/}CompoundInfo&gt;SMILES" /></s:elements></s:complextype></s:elements></s:complextype></s:extensions> net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeGetCompoundInfo_GetCompoundInfoResultinput0CSID00SMILES00net.sf.taverna.t2.activitieswsdl-activity1.3net.sf.taverna.t2.activities.wsdl.xmlsplitter.XMLOutputSplitterActivity input 0 'text/xml' java.lang.String false CSID 0 'text/plain' 0 InChI 0 'text/plain' 0 InChIKey 0 'text/plain' 0 SMILES 0 'text/plain' 0 <s:extensions xmlns:s="http://org.embl.ebi.escience/xscufl/0.1alpha"><s:complextype optional="false" unbounded="false" typename="CompoundInfo" name="GetCompoundInfoResult" qname="{http://www.chemspider.com/}&gt;GetCompoundInfoResponse&gt;GetCompoundInfoResult"><s:elements><s:basetype optional="false" unbounded="false" typename="int" name="CSID" qname="{http://www.chemspider.com/}CompoundInfo&gt;CSID" /><s:basetype optional="true" unbounded="false" typename="string" name="InChI" qname="{http://www.chemspider.com/}CompoundInfo&gt;InChI" /><s:basetype optional="true" unbounded="false" typename="string" name="InChIKey" qname="{http://www.chemspider.com/}CompoundInfo&gt;InChIKey" /><s:basetype optional="true" unbounded="false" typename="string" name="SMILES" qname="{http://www.chemspider.com/}CompoundInfo&gt;SMILES" /></s:elements></s:complextype></s:extensions> net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.3net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeSimpleSearchparametersSimpleSearch_inputoutputGetCompoundInfoparametersGetCompoundInfo_inputoutputSimpleSearch_inputquerySimpleSearch_parametersSimpleSearch_inputtokenchemspider_tokenSimpleSearch_outputinputSimpleSearchparametersGetCompoundInfo_inputCSIDSimpleSearch_outputSimpleSearchResultGetCompoundInfo_inputtokenchemspider_tokenGetCompoundInfo_outputinputGetCompoundInfoparametersGetCompoundInfo_GetCompoundInfoResultinputGetCompoundInfo_outputGetCompoundInfoResultSMILESGetCompoundInfo_GetCompoundInfoResultSMILESCSIDGetCompoundInfo_GetCompoundInfoResultCSID 7a9bd9cd-b63a-47c9-9a8c-e48df52cfc91 2012-12-17 10:22:46.171 CET 81326605-f6c7-4771-9346-a6a264463790 2012-12-17 10:25:18.324 CET f13595d3-e9a7-485b-be87-b0dac274a437 2012-12-17 10:27:55.782 CET a0011ba5-199f-4567-b572-ff57a9de1cef 2012-12-18 16:37:02.632 CET 68b0766b-b755-4f6e-8260-4959e9aff486 2012-12-18 16:41:59.420 CET a68c7358-3f3e-4e56-8a11-0235a84b5216 2012-12-17 10:14:45.359 CET 7c0a0454-7dbd-4db4-a117-ca8ca01cea16 2012-12-17 10:23:40.974 CET 25e3f371-bf52-434d-8fb9-2b08407fafdb 2012-12-17 10:17:44.713 CET cf0f5634-9a34-4af3-886a-c5f2179be6fe 2012-12-17 10:09:16.91 CET e06817ee-e6b8-431a-bdbf-3ca8c1df6dec 2012-12-18 16:42:58.734 CET 29461341-4b7b-4851-92ea-02d4928d646e 2012-12-18 16:43:25.687 CET 1201d55a-828b-40e8-a4d7-2301c5da1f7f 2012-12-18 12:04:58.507 CET 964fe067-fa99-4bda-8b5a-8e57b6929205 2012-12-17 10:20:49.178 CET