Re: [Rdkit-discuss] Converting csv/xls file containing SMILES to .sdf

[Gustavo S. <gus...@gm...>]

You can open the csv file directly into Schrodinger's Maestro. The free version can open CSV files.

--
Gustavo Seabra

________________________________
From: ITS RDC <its...@ou...>
Sent: Thursday, May 28, 2020 9:11:42 AM
To: RDKit Discuss <rdk...@li...>
Subject: [Rdkit-discuss] Converting csv/xls file containing SMILES to .sdf

Hi all,

I have a list of compounds that I want to know their topological and molecular properties to be able to generate a model for QSAR. I have over a hundred compounds contained in an MS Excel file in csv format since we only downloaded these compounds from existing chemical databases that do not offer the sdf format. I think it is not convenient to manually open each compound in ChemDraw to pool all compounds. I am looking into PandasTools but the documentation only indicated that sdf can be converted to csv and not vice versa. Has anyone worked with similar task before? Your response is very much appreciated. Thank you.

Joanna