Hi Joanna, If you load the molecules from SMILES with RDKit, you can write them out using AllChem.SDWriter.
Best, Jennifer On Thu, May 28, 2020 at 9:51 AM Gustavo Seabra <gustavo.sea...@gmail.com> wrote: > You can open the csv file directly into Schrodinger's Maestro. The free > version can open CSV files. > > -- > Gustavo Seabra > > ------------------------------ > *From:* ITS RDC <itsrdc...@outlook.com> > *Sent:* Thursday, May 28, 2020 9:11:42 AM > *To:* RDKit Discuss <rdkit-discuss@lists.sourceforge.net> > *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 > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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