votable services
DESCRIPTION
VOTable Services. List of WebServices. Successfully deployed And currently available. Some Notes on FileGenerator. Cluster file is a collection of SMILES representation of chemical compounds and its cluster number. - PowerPoint PPT PresentationTRANSCRIPT
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3/22/2006 Community Grids Lab 1
VOTable Services
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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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3/22/2006 Community Grids Lab 3
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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3/22/2006 Community Grids Lab 4
Sample Cluster File
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3/22/2006 Community Grids Lab 5
Sample Properties File
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3/22/2006 Community Grids Lab 6
Sample mrtd1.txt File
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3/22/2006 Community Grids Lab 7
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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3/22/2006 Community Grids Lab 8
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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3/22/2006 Community Grids Lab 9
Votable.xml : xml representation of mrtd1.txt file
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3/22/2006 Community Grids Lab 10
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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3/22/2006 Community Grids Lab 11
Sample Structure Data (sdf) File
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3/22/2006 Community Grids Lab 12
Two Dimensional Image (.png) of SDF file
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3/22/2006 Community Grids Lab 13
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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3/22/2006 Community Grids Lab 14
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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3/22/2006 Community Grids Lab 15
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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3/22/2006 Community Grids Lab 16
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3/22/2006 Community Grids Lab 17
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3/22/2006 Community Grids Lab 18
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3/22/2006 Community Grids Lab 19
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3/22/2006 Community Grids Lab 20
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.