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
files.
>
> --
> Gustavo Seabra
>
> --
> *From:* ITS RDC
> *Sent:* Thursday, May 28, 2020 9:11:42 AM
> *To:* RDKit Discuss
> *Subject:* [Rdkit-discuss] Converting csv/xls file containing SMILES to
> .sdf
>
> Hi all,
>
> I have a list of
You can open the csv file directly into Schrodinger's Maestro. The free version
can open CSV files.
--
Gustavo Seabra
From: ITS RDC
Sent: Thursday, May 28, 2020 9:11:42 AM
To: RDKit Discuss
Subject: [Rdkit-discuss] Converting csv/xls file containing SMILES
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
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