- Predict Properties
Generate properties of a compound specified from input: Convert from Name, SMILES or InChI; Load from MOL, SDF, CDX, SKC, GIF, JPG, PNG, TIFF; Draw in ACD/Labs SDA. Input e.g. benzene, c1ccccc1, InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H.
- InChI
Services to manipulate InChI strings and InChIKeys: CSIDToMol, InChIKeyToCSID, InChIKeyToInChI, InChIKeyToMol, InChIToCSID, InChIToSMILES, IsValidInChIKey, MolToInChI, MolToInChIKey, SMILESToInChI. Some services require a security token (create a new ChemSpider account if you don't have one yet, then copy it from /UserProfile.aspx).
- InChI Demo
Replaced by /Inchi.asmx. Main page summarising all ChemSpider InChI services. Links to service pages and documentation.
- OpenBabel
Openbabel webservice to convert 'what' stuff from 'fromFormat' to 'toFormat' (formats listed in http://openbabel.org/wiki/List_of_extensions) - does not require a security token. Input e.g. what 'InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H'; fromFormat 'InChI'; toFormat 'smiles' to get result 'c1ccccc1'.
- OpenBabel Demo
Replaced by /OpenBabel.asmx. Uses openbabel to convert 'what' stuff from 'fromFormat' to 'toFormat' with nice user interface to specify from and to format. With MSVisual Studio 2005 demo application available for download.
- Search
Services to perform various searches (AsyncSimpleSearch, CSID2ExtRefs, GetAsyncSearchResult, GetAsyncSearchStatus,GetCompoundInfo, GetCompoundThumbnail, GetRecordDetails, GetRecordImage, Mol2CSID, SimpleSearch, SimpleSearch2IdList). Some services require a security token (create a new ChemSpider account if you don't have one yet, then copy it from /UserProfile.aspx).
- Search Demo
Replaced by /Search.aspx. Searches by Systematic Name, Synonym, Trade Name, Registry Number, SMILES or InChI. With MSVisual Studio 2005 demo application available for download.
- MassSpec API
Web services for mass spectrometry (GetCompressedRecordsSdf, GetDatabases, GetExtendedCompoundInfo, GetExtendedCompoundInfoArray, GetRecordMol, GetRecordsSdf, SearchByFormula, SearchByFormula2, SearchByFormulaAsync, SearchByMass, SearchByMass2, SearchByMassAsync). Some services require a security token (create a new ChemSpider account if you don't have one yet, then copy it from /UserProfile.aspx).
- MassSpec API Demo
Replaced by /MassSpecAPI.asmx. Web services for mass spectrometry (GetCompressedRecordsSdf, GetDatabases, GetExtendedCompoundInfo, GetExtendedCompoundInfoArray, GetRecordMol, GetRecordsSdf, SearchByFormula, SearchByFormula2, SearchByFormulaAsync, SearchByMass, SearchByMass2, SearchByMassAsync). Some services require a security token (create a new ChemSpider account if you don't have one yet, then copy it from /UserProfile.aspx). Input e.g. Formula=C6H6; mass=78 and range=5; dbs=PubMed.
- Spectra
Web services for spectra (GetAllSpectraInfo, GetCompoundSpectraInfo, GetSpectrumInfo). Some services require a security token (create a new ChemSpider account if you don't have one yet, then copy it from /UserProfile.aspx).