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CICC Web services and Issues. Jungkee (Jake) Kim Community Grids Laboratory. CICC Web Services I. BCI Clustering Provides Bernard Chemical Information (BCI) clustering packages A module of the workflow for HTS data organization and flagging Status:

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cicc web services and issues

CICC Web services and Issues

Jungkee (Jake) Kim

Community Grids Laboratory

cicc web services i
CICC Web Services I
  • BCI Clustering
    • Provides Bernard Chemical Information (BCI) clustering packages
    • A module of the workflow for HTS data organization and flagging
    • Status:
      • Added URL output support to the previous solid prototype (Multi-user durable)
      • Taverna Beanshell Scripting for data format adjusting (e.g. Filtering out the head part listing column names)
    • To do: Evaluating the URI(URL) based workflow design
  • ToxTree
    • Estimates toxic hazard by applying a decision tree approach
    • A module of the workflow for HTS data organization and flagging
    • Status: A test prototype producing the level of toxicity in a brief or verbose explanation against a SMILE structure
    • To do:
      • Refining the Web service for cluster input and external property support
      • The Taverna Beanshell scripting for data merging not used in some modules
cicc web services ii
CICC Web Services II
  • Workflow for HTS data organization and flagging
    • Demonstrates how screening data can be flagged and organized for human analysis
    • Status: Individual modules except the visualization are in prototype
    • To do:
      • Defining at least XML schema or DTD for the workflow data (at most the Ontology)
      • Redefining current workflow model to reflect the new feature of Taverna 1.4 supporting complex data structures and the provenance plugin
  • Other Planed Web Services
    • Open Source Chemistry Analysis Routines (OSCAR)
      • Extracts chemical information from text and produces an XML instance highlighting the chemical information
      • A module of the PMR workflow
      • Status: OSCAR3 is available and works fine as a Java application
      • To do: Studying XML instances for extracting chemical names
diagram of workflow2
Diagram of Workflow2

Input/Output

Web Services

Beanshell Scripting

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