3/22/2006community grids lab1 votable services. 3/22/2006community grids lab2...
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3/22/2006 Community Grids Lab 1
VOTable Services
3/22/2006 Community Grids Lab 2
Service Description Input Output
FileGeneratorService
Combines clusterfile and properties file to produce mrtd1.txt file.
String location of clusterfile and String location of propertiesfile (
Location can be relative or absolute)
String location of mrtd1.txt file
List of WebServices
Successfully deployedAnd currently available
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Some Notes on FileGenerator
• Cluster file is a collection of SMILES representation of chemical compounds and its cluster number.
• Properties file is a collection of SMILES, cluster number and other metadata for the individual compounds used in the cluster. – This comes from NIH Database and filter
• The MRTD1 file combines these two files and is a input to VOTableConverterService to generate votable.xml and VOPlot.
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Sample Cluster File
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Sample Properties File
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Sample mrtd1.txt File
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Service Description Input OutputVotableConverterService
Converts mrtd1.txt file to votable.xml and generates VOPlot for that. Finally returns URL of VOPlot
String location of mrtd1.txt file
String URL of VOPlot
Successfully deployedAnd currently available
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Service Description Input Output
VOTable Service
Displays Field Details(Field Name, DataType etc) from votable.xml file
String Location of votable.xml file
String[] of field details
Available Locally
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Votable.xml : xml representation of mrtd1.txt file
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Service Description Input Output
Draw2dService Generates two dimensional image for each and every chemical components in SDF file
String Location of SDF file
String[] – URL of images generated for chemical components
Currently Available locally
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Sample Structure Data (sdf) File
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Two Dimensional Image (.png) of SDF file
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WorkFlow Description
Services Used Status
Given two files location(clusterfile and propertiesfile) to generate VOPlot
FileGeneratorService
VotableConverterService
Working and Available
Possible Workflow # 1
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WorkFlow Description
Services/ Workflows Used
Status
Output From NIH database and filter (David’s work) in form of mrtd1.txt to generate VOPlot
Services from David’s work and workflow1
Available Soon (waiting for some updates on NIH database)
Possible Workflow #2
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Possible Workflow # 3
WorkFlow Description
Services/ Workflows Used
Status
Convert CML file to SDF file and generate two dimensional images for all the chemical components of SDF file
OBServer Service and
Draw2d Service
CDK Libraries
Working and Available
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Current and Future Work
• Working on Import/Export module for Varuna.– Use to exchange data between different
Varuna instances.
• Deployment of Draw2D service on server
• Other services as identified in this meeting.