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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 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 • 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
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
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
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
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