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Building CICC Web services

Building CICC Web services. Jungkee (Jake) Kim Community Grids Laboratory. CICC Web Services. BCI Clustering Provides Bernard Chemical Information (BCI) clustering packages Status: Done for a solid prototype Local Service for WWMM of Peter M-R’s group

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Building CICC Web services

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  1. Building CICC Web services Jungkee (Jake) Kim Community Grids Laboratory

  2. CICC Web Services • BCI Clustering • Provides Bernard Chemical Information (BCI) clustering packages • Status: Done for a solid prototype • Local Service for WWMM of Peter M-R’s group • Status: Done for InChiGoogle, InChIServer, OBServer, and CMLRSSServer • Other Planed Web Services • ToxTree • Estimates toxic hazard by applying a decision tree approach • Status: Java application available, includes Java command line • Open Source Chemistry Analysis Routines (OSCAR) • Status: Limited accessibility (Not for Unix), No new version yet CICC Project Meeting

  3. Flow Chart of SMILES to Cluster Partitioned of BCI Web Service SMILES to DKM SMILE String Makebits Fingerprint (*.scn) DivKmeans Cluster Hierarchy (*.dkm) Generating the best levels Clustering Fingerprints Generating Fingerprints Dictionary (Default) New SMILE String Extracting individual cluster partitions Extracted Cluster Hierarchy (*.clu) Optclus RNNclus One Column Process Merge Process best level CICC Project Meeting

  4. BCI Clustering Service Methods

  5. Workflow for smile2ClusterPartitioned

  6. Result of the workflow

  7. Local Web Service Methods for WWMM of PMR’s Group

  8. SMILE to InChiGoogle Search

  9. Search Result Google Search Results: The estimated total number of results returned for the query: 12 The query string that generated this result: 1/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) ====Result elements (8) ===== The size in kilobytes of the cached version: 38k URL: http://nmrshiftdb.pharmazie.uni-marburg.de/portal/pane0/Results?nmrshiftdbaction=showDetailsFromHome&molNumber=20038075 The size in kilobytes of the cached version: URL: http://pubchem.ncbi.nlm.nih.gov/help.html The size in kilobytes of the cached version: URL: http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=2244 …… CICC Project Meeting

  10. toxTree

  11. Discussion • We are considering some revisions for the services to use URL’s as input/output of services instead of sending/receiving the actual content. • But there will be some privacy/security issues that may need be discussed. This would also simplify splitting BCI services across multiple machines. CICC Project Meeting

  12. Web Sites for CICC Web Services • Web Services Infrastructure http://www.chembiogrid.org/wiki/index.php/Web_Service_Infrastructure • CICC Web Service Usage http://www.chembiogrid.org/wiki/index.php/CICC_Web_Service_Usage • Workflows http://www.chembiogrid.org/wiki/index.php/Workflows • List of the Local Web Services http://gf1.ucs.indiana.edu:7880/axis/servlet/AxisServlet CICC Project Meeting

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