Generate InChi key

Created: 2010-07-09 10:45:09 Last updated: 2010-07-09 10:45:11

Generates an inchi key for a given compound using the inchi web service provided by ChemSpider

Option 1:

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Authors (1)

Titles (1)

Descriptions (1)

Dependencies (0)

Inputs (5)

Name	Description
compound	A chemical compound represented by its SMILES string, SDF or MOL file
format	A value of MOL or SDF or SMILES or InChI to describe the format of the input chemical compound
version	A value of v102b or v102s to describe the version of the output inchi key
stereo	A value of No or Absolute or Relative or Racemic to describe the stereochemistry of the input chemical compound
fixedH	A boolean value of true or false

Processors (4)

Name	Type	Description
GenerateInChIKey	wsdl	Wsdl http://www.chemspider.com/InChI.asmx?WSDL Wsdl Operation GenerateInChIKey
GenerateInChIKey_input	xmlsplitter
GenerateInChIKey_flags	xmlsplitter
GenerateInChIKey_output	xmlsplitter

Beanshells (0)

Outputs (1)

Name	Description
inchiKey

Datalinks (9)

Source	Sink
GenerateInChIKey_input:output	GenerateInChIKey:parameters
GenerateInChIKey_flags:output	GenerateInChIKey_input:flags
compound	GenerateInChIKey_input:str
format	GenerateInChIKey_input:format
version	GenerateInChIKey_flags:version
stereo	GenerateInChIKey_flags:stereo
fixedH	GenerateInChIKey_flags:fixedH
GenerateInChIKey:parameters	GenerateInChIKey_output:input
GenerateInChIKey_output:GenerateInChIKeyResult	inchiKey