Search
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NOTE: Some operations require a "Security Token". To obtain a token please complete the registration process. Security Token is listed at Profile page.The following operations are supported. For a formal definition, please review the Service Description.
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AsyncSimpleSearch
Search by Name, SMILES, InChI, InChIKey, etc results are in order of the best match found. Returns transaction ID which can be used to access search status and result. Security token is required. -
AsyncSimpleSearchOrdered
Search by Name, SMILES, InChI, InChIKey, etc. and order the results by either CSID, Molecular Weight, Reference Count, Data Source Count, Pub Med Count or RSC Count. Returns transaction ID which can be used to access search status and result. Security token is required. -
CSID2ExtRefs
Return a list of external references (data sources). Security token with Service Subscriber role is required. -
ElementsSearch
Search by chemical elements Returns transaction ID which can be used to access search status and result. Security token is required. -
ElementsSearchOrdered
Search by chemical elements and order the results by either CSID, Molecular Weight, Reference Count, Data Source Count, Pub Med Count or RSC Count. Returns transaction ID which can be used to access search status and result. Security token is required. -
GetAsyncSearchResult
Returns the list of CSIDs found by AsynchSearch operation. Security token is required. -
GetAsyncSearchResultPart
Return a slice of the list of CSIDs found by AsynchSearch operation. Returns full list if start = 0 and count = -1. If (start + count) > (# of results) all results starting at start position are returned. Security token is required. -
GetAsyncSearchStatus
Query asynchronous operation status. Requires transaction ID returned by AsynchSearch operation. Security token is required. -
GetAsyncSearchStatusAndCount
Query asynchronous operation status, if the result is available a count of the records found is also included as well as a message describing how the record was found. Requires transaction ID returned by AsynchSearch operation. Security token is required. -
GetCompoundInfo
Get record details (CSID, StdInChIKey, StdInChI, SMILES) by CSID. Security token is required. -
GetCompoundThumbnail
Get compound thumbnail in PNG format. Security token is required. -
GetDataSliceCompounds
Get list of compounds IDs related to the specified Data Slice. Security token is required. -
GetRecordDetails
Get record details: CSID, InChIKey, InChI, SMILES. This operation is deprecated and will be removed soon - use GetCompoundInfo instead. -
GetRecordImage
Get structure image in PNG format. This operation is deprecated and will be removed soon - use GetCompoundThumbnail instead. -
IntrinsicPropertiesSearch
Search by intrinsic properties. Returns transaction ID which can be used to access search status and result. Security token is required. -
IntrinsicPropertiesSearchOrdered
Search by intrinsic properties and order the results by either CSID, Mass Defect (if searching by mass), Molecular Weight, Reference Count, Data Source Count, Pub Med Count or RSC Count. Returns transaction ID which can be used to access search status and result. Security token is required. -
LassoSearch
Search by LASSO. Input values for FamilyMin and FamilyMax should correspond to the short name of the relevant enzyme e.g. ACE (see http://www.chemspider.com/FullSearch.aspx for other values). Valid thresholdMin and thresholdMax should be between 0 and 0.99. Returns transaction ID which can be used to access search status and result. Security token is required. -
Mol2CSID
Search for structure that matches provided MOL within the range specified by options. Returns found CSID list. Security token with Service Subscriber role is required. The search converts the Mol to an InChI and the options parameter allows different layers of the InChI to be searched for against ChemSpider InChIs. For example: eSameSkeleton searches on the connection layer alone (not the h layer - just the connectivity of the rest of the molecule); eAllTautomers searches on everything but the fixed-hydrogen layer; eAllIsomers searches on the molecular formula expression at the beginning of the InChI. -
MolAndDS2CSID
Search for structure that matches provided MOL within the range specified by options and within the specified list of datasources. Returns found CSID list. Security token with Service Subscriber role is required. The search converts the Mol to an InChI and the options parameter allows different layers of the InChI to be searched for against ChemSpider InChIs. For example: eSameSkeleton searches on the connection layer alone (not the h layer - just the connectivity of the rest of the molecule); eAllTautomers searches on everything but the fixed-hydrogen layer; eAllIsomers searches on the molecular formula expression at the beginning of the InChI. -
PredictedPropertiesSearch
Search by predicted properties. Returns transaction ID which can be used to access search status and result. Security token is required. -
PredictedPropertiesSearchOrdered
Search by predicted properties and order the results by either CSID, Molecular Weight, Reference Count, Data Source Count, Pub Med Count or RSC Count. Returns transaction ID which can be used to access search status and result. Security token is required. -
SimilaritySearch
Search by SMILES or MOL. Valid values of the Threshold parameter are between 0 and 100. Returns transaction ID which can be used to access search status and result. Security token is required. -
SimpleSearch
Search by Name, SMILES, InChI, InChIKey, etc. Returns a list of found CSIDs ordered by the best match found (first 100 - please use AsyncSimpleSearch instead if you like to get the full list). Security token is required. -
SimpleSearch2IdList
Search by Name, SMILES, InChI, InChIKey, etc. Return a list of found IDs (first 100). This operation is deprecated and will be removed soon - use SimpleSearch instead. -
StructureSearch
Search by SMILES or MOL. Returns transaction ID which can be used to access search status and result. Security token is required. -
SubstructureSearch
Search by SMILES or MOL. Returns transaction ID which can be used to access search status and result. Security token is required.