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Building Services for BCI with Taverna

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

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Building Services for BCI with Taverna

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

  2. 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 CICC project meeting

  3. 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) CICC project meeting

  4. Client-Server Architectures Client Server WSDL based Service AXIS W.S. ANT Wrapper Taverna BCI Clustering CICC project meeting

  5. 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 CICC project meeting

  6. Flow Chart of BCI Demo BCI divkm SMILE file DKM file Read a Dataset Write the Dataset Fingerprint file BCI makebits Send the Dataset DKM file CICC project meeting

  7. Workflow for BCI Demo String Constant Local Processor Web Services CICC project meeting

  8. Input for BCI Demo

  9. Output from BCI Demo

  10. 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 CICC project meeting

  11. Workflow for WWMM Demo String Constant Local Processor Bean Shell

  12. CDK-Taverna Services

  13. Input for WWMM Demo YearList 2003 2004 MonthList 05 06 Journal e DownloadDirPath D:\NIHTemp

  14. Running the WWMM Workflow

  15. Results of the WWMM Workflow Blank Screen! (8 minutes for this case) CICC project meeting

  16. Fetched Files from WWMM Demo • Paper Files of Acta Crystallographica Section E • These files are input of CIF2CML workflow CICC project meeting

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