Workflow Entry: Demo of ChemSpider InChi to SMILES webservice invoked from Excel

Created at: 28/03/09 @ 18:38:07      Last updated: 28/03/09 @ 19:13:05
Information Version 1 (of 1)

Version created on: 28/03/09 @ 18:38:07 by: David De Roure

Last edited on: 28/03/09 @ 19:13:06 by: David De Roure

Title: Demo of ChemSpider InChi to SMILES webservice invoked from Excel

Type: Excel 2007 Macro-Enabled Workbook


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Information Description

This demo was created in Excel 2007, with the Office XP Webservices toolkit. Using the spreadsheet, the formula InChiToSMILES invokes the corresponding ChemSpider web service. 

How I made this:

1. Installed Office XP Webservices toolkit from the Microsoft Download Center.

2. In Excel 2007 I turned on the Developer tab (hit Office button, then Excel options).

3. In the Developer ribbon I selected Visual Basic

4. In Tools->Web Services References I selected Web Service URL and entered http://www.chemspider.com/InChI.asmx then hit search

5. Checked InChi then hit Add - this generates all the clsws_InChi class code automatically

6. Inserted new module containing these 4 lines:

Function InChIToSMILES(inchi As String)
    Dim WebService As New clsws_InChI
    InChIToSMILES = WebService.wsm_InChIToSMILES(inchi)
End Function

7. Went to spreadsheet and used InchiToSMILES function

8. Saved spreadsheet as an Excel macro-Enabled Workbook and uploaded.

NB This is an xlsx file which can be unzipped to find the XML of the spreadsheet itself. The "workflow" appears as follows (the InChi is stored separately in sharedStrings):

<sheetData>
<row r="1" spans="1:2">
<c r="A1" t="s"><v>0</v></c>
<c r="B1" t="str"><f>InChiToSMILES(A1)</f><v>CCCCC(CCCC)(CO)CO.CCCCC(CCCC)(CO)CO</v></c>
</row>
</sheetData>
 


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  • Sunday 29 March 2009 @ 10:28:39 (UTC)

    The workflow is great and than you for letting us know the process.




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