Building Services for BCI with Taverna Jungkee (Jake) Kim Community Grids Laboratory

1/27/2006CICC project meeting Two Taverna Demos BCI Clustering Demo –Based on David Wild’s BCI Clustering Program WWMM Demo (Optional to show) –Based on Peter Murray-Rust’s World Wide Molecular Matrix (WWMM) Workflow

1/27/2006CICC project meeting BCI Clustering Barnard Chemical Information (BCI) Clustering: A process of automatic classification of the chemical structures in a dataset, on the basis of similarities between them. Our Current Usage –Generating a fingerprint file from a SMILES structure file. (*.smi -> *.scn) –Clustering a finger print file with Divkmeans. (*.scn -> *.dkm)

1/27/2006CICC project meeting Client-Server Architectures ServerClient BCI Clustering WSDL based Service ANT Wrapper AXIS W.S. Taverna

1/27/2006CICC project meeting Services to Provide in BCI Demo Taverna Client –Local Text File Read –Local Text File Write –Concatenate Two Strings Web Services in the Server –BCI Clustering Launched by the ANT wrapper –Text file read and send it to the Client –Read text strings and save them to a text file

1/27/2006CICC project meeting Flow Chart of BCI Demo SMILE file Read a Dataset Send the Dataset BCI makebits BCI divkm DKM file Fingerprint file Write the Dataset DKM file

1/27/2006CICC project meeting Workflow for BCI Demo String ConstantLocal ProcessorWeb Services

Input for BCI Demo

Output from BCI Demo

1/27/2006CICC project meeting Services in WWMM Demo Download Crystallographic Information Files (CIF’s) from ACTA Crystallographica site Taverna Client Input –Year List –Month List –Journal Section –Local Download Directory Path

Workflow for WWMM Demo String Constant Local Processor Bean Shell

CDK-Taverna Services

Input for WWMM Demo YearList MonthList Journal e DownloadDirPath D:\NIHTemp

Running the WWMM Workflow

1/27/2006CICC project meeting Results of the WWMM Workflow Blank Screen! Blank Screen! (8 minutes for this case)

1/27/2006CICC project meeting Fetched Files from WWMM Demo Paper Files of Acta Crystallographica Section E These files are input of CIF2CML workflow