Hi Joanna,
I put a small gist here:
https://gist.github.com/ptosco/49bdfc55db7277c7c94aca71b69f64b5
which reads SMILES and compound names from a CSV string; you may easily
modify the code to read from a CSV file.
Note that you could actually even just use
Chem.SmilesMolSupplierFromText() if you already know the indices of the
columns containing SMILES and compound name; you may check the
documentation of the function here:
http://rdkit.org/docs/source/rdkit.Chem.rdmolfiles.html?highlight=smilesmolsupplier#rdkit.Chem.rdmolfiles.SmilesMolSupplierFromText
Cheers,
p.
On 28/05/2020 14:11, ITS RDC wrote:
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
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