Get extended compound information for a list of chemspider identifiers
Created: 2010-07-12 10:33:31
Last updated: 2010-07-12 10:34:11
Returns information for a given list of chemspider compound identifiers.
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Workflow Components
Authors (1)
Titles (1)
Get extended compound information for a list of chemspider identifiers |
Descriptions (0)
Dependencies (0)
Inputs (2)
Name |
Description |
chemspiderIds |
A list of chemspider identifiers
|
securityToken |
A security token can be obtained by registration on the ChemSpider web site at http://www.chemspider.com/Register.aspx
A security token can be obtained by registration on the ChemSpider web site on
|
Processors (7)
Name |
Type |
Description |
GetExtendedCompoundInfoArray |
wsdl |
Wsdlhttp://www.chemspider.com/MassSpecAPI.asmx?WSDLWsdl OperationGetExtendedCompoundInfoArray |
GetExtendedCompoundInfoArray_input |
xmlsplitter |
|
GetExtendedCompoundInfoArray_output |
xmlsplitter |
|
GetExtendedCompoundInfoArray_GetExtendedCompoundInfoArrayResult |
xmlsplitter |
|
GetExtendedCompoundInfoArrayResult_GetExtendedCompoundInfoArrayResult |
xmlsplitter |
|
split |
localworker |
ScriptList split = new ArrayList();
if (!string.equals("")) {
String regexString = ",";
if (regex != void) {
regexString = regex;
}
String[] result = string.split(regexString);
for (int i = 0; i < result.length; i++) {
split.add(result[i]);
}
}
|
regex_value |
stringconstant |
Value, |
Outputs (12)
Name |
Description |
ALogP |
|
averageMass |
|
commonName |
|
chemspiderId |
|
inchi |
|
inchiKey |
|
mf |
|
molWeight |
|
monoisotopicMass |
|
nominalMass |
|
smiles |
|
XLogP |
|
Datalinks (20)
Source |
Sink |
GetExtendedCompoundInfoArray_input:output |
GetExtendedCompoundInfoArray:parameters |
securityToken |
GetExtendedCompoundInfoArray_input:token |
split:split |
GetExtendedCompoundInfoArray_input:CSIDs |
GetExtendedCompoundInfoArray:parameters |
GetExtendedCompoundInfoArray_output:input |
GetExtendedCompoundInfoArray_output:GetExtendedCompoundInfoArrayResult |
GetExtendedCompoundInfoArray_GetExtendedCompoundInfoArrayResult:input |
GetExtendedCompoundInfoArray_GetExtendedCompoundInfoArrayResult:GetExtendedCompoundInfoArrayResult |
GetExtendedCompoundInfoArrayResult_GetExtendedCompoundInfoArrayResult:input |
chemspiderIds |
split:string |
regex_value:value |
split:regex |
GetExtendedCompoundInfoArrayResult_GetExtendedCompoundInfoArrayResult:ALogP |
ALogP |
GetExtendedCompoundInfoArrayResult_GetExtendedCompoundInfoArrayResult:AverageMass |
averageMass |
GetExtendedCompoundInfoArrayResult_GetExtendedCompoundInfoArrayResult:CommonName |
commonName |
GetExtendedCompoundInfoArrayResult_GetExtendedCompoundInfoArrayResult:CSID |
chemspiderId |
GetExtendedCompoundInfoArrayResult_GetExtendedCompoundInfoArrayResult:InChI |
inchi |
GetExtendedCompoundInfoArrayResult_GetExtendedCompoundInfoArrayResult:InChIKey |
inchiKey |
GetExtendedCompoundInfoArrayResult_GetExtendedCompoundInfoArrayResult:MF |
mf |
GetExtendedCompoundInfoArrayResult_GetExtendedCompoundInfoArrayResult:MolecularWeight |
molWeight |
GetExtendedCompoundInfoArrayResult_GetExtendedCompoundInfoArrayResult:MonoisotopicMass |
monoisotopicMass |
GetExtendedCompoundInfoArrayResult_GetExtendedCompoundInfoArrayResult:NominalMass |
nominalMass |
GetExtendedCompoundInfoArrayResult_GetExtendedCompoundInfoArrayResult:SMILES |
smiles |
GetExtendedCompoundInfoArrayResult_GetExtendedCompoundInfoArrayResult:XLogP |
XLogP |
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