SMILES to Structure

I have a list of SMILES in excel format, I want to be able to convert the list to a list of names along with their structures, preferably in Excel. How would I go about doing this?

Hi,

You can read the spreadsheet data with the standard "Excel Reader" component.

Then you can use the "ChemAxon MolConverter" component to create molecules, specify the SMILES propety as  Input/Propety Name, set "Create Molecule" to True.

You can create names with "Molecule to IUPAC Name (ChemAxon)".

Finally, if your desired format is JChem for Excel, then use "JChem for Excel Writer" to export.

Otherwise you can use standard Excel reporting components.

Best regards,

Szilard

 

Hi,

Thank you for your response. I'm having an even more basic problem .. trouble with installation. Are there any idiot proof, step by step instructions for the neccessary programmes listed? I've installed them, they're there but the jchem for excel function isn't available for excel, there's a runtime error.

 

Kind Regards.

never mind! I'd installed the 64 bit instead of the 32 bit. It's all working now I think.

I'm glad you could make it work, in spite of a misunderstanding.

You have posted in the forum for Pipeline Pilot integration, which is concerned with Pipeline Pilot components, and my answer was referring to doing this within Pipeline Pilot.

Of course these things can be quite easily be done in JChem for Excel GUI, and your answer seems to imply you are using that product.

If you have further questions regarding JChem for Excel, please post in the dedicated forum section:

https://www.chemaxon.com/forum/forum92.html

Best regards,

Szilard