Predict_chemical_solubility_in_solventssolute00 n1cc(ccc1)[C@H]2N(C)CCC2 2010-08-04 10:32:15.188 BST An chemical compound in SMILES format 2010-08-04 11:20:30.710 BST An organic compound in SMILES format 2010-08-04 10:32:33.348 BST solubilitypredictSolubilitysolute0solvent0solubility00net.sf.taverna.t2.activitiesdataflow-activity1.1net.sf.taverna.t2.activities.dataflow.DataflowActivitynet.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeselectSolventdelimiter0data0out11net.sf.taverna.t2.activitiesdataflow-activity1.1net.sf.taverna.t2.activities.dataflow.DataflowActivitynet.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Invokedelimiter_valuevalue00net.sf.taverna.t2.activitiesstringconstant-activity1.1net.sf.taverna.t2.activities.stringconstant.StringConstantActivity ; net.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Invokedata_valuevalue00net.sf.taverna.t2.activitiesstringconstant-activity1.1net.sf.taverna.t2.activities.stringconstant.StringConstantActivity 1-butanol;1-chlorobutane;1-decanol;1-heptanol;1-hexanol;1-octanol;1-pentanol;1-propanol;1,2-dichloroethane;1,4-dioxane;2-butanol;2-methyl-1-propanol;2-methyl-2-propanol;2-pentanol;2-propanol;2,2,4-trimethylpentane;3-methyl-1-butanol;acetone;acetonitrile;benzene;bromobenzene;butanone;butylacetate;carbondisulfide;carbontetrachloride;chlorobenzene;chloroform;cyclohexane;cyclohexanone;decane;dibutylether;dibutylformamide;dichloromethane;diethylether;diethylacetamide;dimethylacetamide;DMF;DMSO;dodecane;ethanol;ethylacetate;ethyleneglycol;fluorobenzene;formamide;heptane;hexadecane;hexane;iodobenzene;isopropylmyristate;methanol;methylacetate;methyltert-butylether;methylcyclohexane;N-ethylacetamide;N-ethylformamide;N-formylmorpholine;N-methyl-2-piperidone;N-methylacetamide;N-methylformamide;N-methylpyrrolidinone;nitrobenzene;nitromethane;nonane;octadecenol;octane;pentane;THF;toluene;tributylphosphate;trifluoroethanol;undecane;water net.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokepredictSolubilitysolutesolutepredictSolubilitysolventselectSolventoutselectSolventdelimiterdelimiter_valuevalueselectSolventdatadata_valuevaluesolubilitypredictSolubilitysolubility Peter Li 2010-08-04 11:41:04.236 BST Predicts solubility in molar units for a given chemical compound represented as a SMILES string in a given solvent. Uses a beanshell script to enable the user to select the solvent from a list. 2010-08-04 11:40:34.388 BST Predict chemical solubility in solvents 2010-08-04 11:41:00.353 BST selectworkerdata00delimiter00out text/plain 2010-08-04 10:44:31.336 BST selectDatainputList1outputList11net.sf.taverna.t2.activitiesbeanshell-activity1.1net.sf.taverna.t2.activities.beanshell.BeanshellActivity workflow java.lang.String true inputList 1 l('text/plain') 1 outputList 1 l('text/plain') net.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 0 0 0 net.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Invokesplitstring0regex0split11net.sf.taverna.t2.activitieslocalworker-activity1.1net.sf.taverna.t2.activities.localworker.LocalworkerActivity org.embl.ebi.escience.scuflworkers.java.SplitByRegex workflow java.lang.String true string 0 'text/plain' java.lang.String true regex 0 'text/plain' 1 split 1 l('text/plain') net.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 0 0 0 net.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokeselectDatainputListsplitsplitsplitstringdatasplitregexdelimiteroutselectDataoutputList This workflow shows how the selectData beanshell script can be used to select items from a given list for analysis by downstream processors. 2010-08-04 10:44:31.346 BST selectworker 2010-08-04 10:44:31.346 BST Peter Li 2010-08-04 10:44:31.346 BST Workflow1solute00solvent00solubilitypredictSolubilityurl0contents00net.sf.taverna.t2.activitieslocalworker-activity1.1net.sf.taverna.t2.activities.localworker.LocalworkerActivity org.embl.ebi.escience.scuflworkers.java.WebPageFetcher workflow java.lang.String true url 0 'text/x-taverna-web-url' java.lang.String true base 0 'text/x-taverna-web-url' 0 contents 0 'text/plain,text/html' net.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokecreateUrlsolute0solvent0url00net.sf.taverna.t2.activitiesbeanshell-activity1.1net.sf.taverna.t2.activities.beanshell.BeanshellActivity workflow java.lang.String true solute 0 text/plain java.lang.String true solvent 0 text/plain 0 url 0 net.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Parallelize 1 net.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.ErrorBouncenet.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Failovernet.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.Retry 1.0 1000 5000 0 net.sf.taverna.t2.coreworkflowmodel-impl1.1net.sf.taverna.t2.workflowmodel.processor.dispatch.layers.InvokepredictSolubilityurlcreateUrlurlcreateUrlsolutesolutecreateUrlsolventsolventsolubilitypredictSolubilitycontents