Get extended compound information

Created: 2010-07-12 10:06:37 Last updated: 2010-07-12 10:06:39

Returns information from chemspider for a given chemical represented by its chemspider identifier

Option 1:

Copy and paste this link into File > 'Open workflow location...'
http://myexperiment.org/workflows/1405/download?version=1
[ More Info Expand ]

Authors (1)

Titles (1)

Descriptions (1)

Dependencies (0)

Inputs (2)

Name	Description
chemspiderId	ChemSpider identifier for a chemical compound
securityToken	A chemspider security token. A chemspider security token. A token is obtained by completing the chemspider registration process at http://www.chemspider.com/Register.aspx and visiting your profile page. A chemspider security token. A token is obtained by completing the chemspider registration process and visiting your profile page.

Processors (4)

Name	Type	Description
GetExtendedCompoundInfo	wsdl	Wsdl http://www.chemspider.com/MassSpecAPI.asmx?WSDL Wsdl Operation GetExtendedCompoundInfo
GetExtendedCompoundInfo_input	xmlsplitter
GetExtendedCompoundInfo_output	xmlsplitter
GetExtendedCompoundInfo_GetExtendedCompoundInfoResult	xmlsplitter

Beanshells (0)

Outputs (12)

Datalinks (17)

Source	Sink
GetExtendedCompoundInfo_input:output	GetExtendedCompoundInfo:parameters
chemspiderId	GetExtendedCompoundInfo_input:CSID
securityToken	GetExtendedCompoundInfo_input:token
GetExtendedCompoundInfo:parameters	GetExtendedCompoundInfo_output:input
GetExtendedCompoundInfo_output:GetExtendedCompoundInfoResult	GetExtendedCompoundInfo_GetExtendedCompoundInfoResult:input
GetExtendedCompoundInfo_GetExtendedCompoundInfoResult:ALogP	ALogP
GetExtendedCompoundInfo_GetExtendedCompoundInfoResult:AverageMass	averageMass
GetExtendedCompoundInfo_GetExtendedCompoundInfoResult:CommonName	commonName
GetExtendedCompoundInfo_GetExtendedCompoundInfoResult:CSID	chemspiderId
GetExtendedCompoundInfo_GetExtendedCompoundInfoResult:InChI	InChi
GetExtendedCompoundInfo_GetExtendedCompoundInfoResult:InChIKey	InChiKey
GetExtendedCompoundInfo_GetExtendedCompoundInfoResult:MF	mf
GetExtendedCompoundInfo_GetExtendedCompoundInfoResult:MolecularWeight	molWeight
GetExtendedCompoundInfo_GetExtendedCompoundInfoResult:MonoisotopicMass	monoisotopicMass
GetExtendedCompoundInfo_GetExtendedCompoundInfoResult:NominalMass	nominalMass
GetExtendedCompoundInfo_GetExtendedCompoundInfoResult:SMILES	smiles
GetExtendedCompoundInfo_GetExtendedCompoundInfoResult:XLogP	XLogP