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Article ID: 92 - Last Modified:

I would like to perform smiles to 3D conversion, maintaining the title field in the output structure file. How do I do that?

You can do this with LigPrep.

In Suite 2009, special formatting is required if the titles are numbers. Preferably, the input .csv or .smi file must have a header line indicating the second column as the title, for instance:

SMILES title
c1ccccc1 12345

If this is not the case, then the title properties must be enclosed in single quotes, for instance:

c1ccccc1 '12345'

Keywords: LigPrep, SMILES

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