MassSpec API

The following operations are supported. For a formal definition, please review the Service Description.

GetCompressedRecordsSdf Returns gzip'ed SDF containing records found by asynchronous search operation. Security token with 'Service Subscriber' role is required.

GetDatabases Get the list of datasources in ChemSpider.

GetExtendedCompoundInfo Get extended record details by CSID. Security token is required.

GetExtendedCompoundInfoArray Get array of extended record details by an array of CSIDs. Security token is required.

GetRecordMol Returns ChemSpider record in MOL format or empty string in case of failure. cacl3d parameter specifies if 3D coordinates should be calculated before returning record data. Security token is required.

GetRecordsSdf Return SDF containing records found by asynchronous search operation. Security token with 'Service Subscriber' role is required.

SearchByFormula Search ChemSpider by molecular formula within specified datasources list. This operation is deprecated and will be removed soon - use SearchByFormulaAsync instead.

SearchByFormula2 Search ChemSpider by molecular formula.

SearchByFormulaAsync Search ChemSpider by molecular formula within specified datasources list. Operation returns transaction ID which has to be used with GetAsyncSearchStatus() and GetAsyncSearchResult() to retrieve results. Security token is required.

SearchByMass Search ChemSpider by mass +/- range within specified datasources list. This operation is deprecated and will be removed soon - use SearchByMassAsync instead.

SearchByMass2 Search ChemSpider by mass +/- range.

SearchByMassAsync Search ChemSpider by mass +/- range within specified datasources list. Operation returns transaction ID which has to be used with GetAsyncSearchStatus() and GetAsyncSearchResult() to retrieve results. Security token is required.
More information: http://www.chemspider.com/MassSpecAPI.asmx