...ChebiWebServicePortTypeClient ChebiClient = new ChebiWebServicePortTypeClient();ChebiClient.getStructureSearchCompleted += new EventHandler(ChebiClient_getStructureSearchCompleted);
getStructureSearch structure = new getStructureSearch();
structure.structure = mymolfile; //here goes the molFile structure
structure.type = StructureType.MOLFILE;
structure.structureSearchCategory = StructureSearchCategory.IDENTITY;
structure.totalResults = 1;
structure.tanimotoCutoff = 0.5f;
ChebiClient.getStructureSearchAsync(structure, null);
...
For a structure of Glucose 4 results are returned:
- http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17234
- http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42758
- http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17634
- http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:584174
Any ideas out there?
Update:
Janna Hastings from ChEBI acknowledge that I have picked up on a bug in the ChEBI
webservice implementation of the structure search. This was resolved in the release July 7th.
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