Article ID: 92 - Last Modified: May 4, 2011
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:
If this is not the case, then the title properties must be enclosed in single quotes, for instance:
Keywords: LigPrep, SMILES
Type the words or phrases on which you would like to search, or click here to view a list of all
Knowledge Base articles