Thank you very much Aishvarya for the suggestion. I will explore the
mol2grid library,
kind regards
Alfredo
On 6/10/22 09:37, Aishvarya Tandon wrote:
Hi Alfredo,
I can suggest some alternate ways which might be helpful since you
want to do a visual inspection primarily.
1. If not having the final output as a multi-page PDF is ok, you can
use "mol2grid" library
(https://mols2grid.readthedocs.io/en/latest/contents.html
<https://mols2grid.readthedocs.io/en/latest/contents.html>).
There's an option to save the output as a HTML file.
2. A hack if you are using Jupyter notebook (and really want a PDF
output) could be to download the notebook with output as a PDF.
3. DataWarrior is another open-source software if you want to explore
something outside Python (https://openmolecules.org/datawarrior/
<https://openmolecules.org/datawarrior/>) to inspect molecules.
Cheers!
Aishvarya
------------------------------------------------------------------------
*From:* Alfredo Quevedo <maquevedo....@gmail.com>
*Sent:* Thursday, October 6, 2022 3:10:20 AM
*To:* RDKit Discuss
*Subject:* [Rdkit-discuss] Generating a pdf file with a grid of molecules
Hello,
I am trying to out a .pdf file containing a grid of molecules with the
corresponding labels below. For that, I am following these steps:
1- Prepare a dataframe reading a csv file containing the smiles and
molecule names,
2- use /PandasTools.AddMoleculeColumnToFrame(df,smilesCol='smiles')/
to obtain the df containin a column with the molecules,
3- I can see the molecules in the notebook using:
/PandasTools.FrameToGridImage(df,legendsCol='name', molsPerRow=3)/
However I would like to output all the molecules to a multipage .pdf
file for visual inspection.
Any hint on how I can produce that file is greatly appreciated,
kind regards
Alfredo
--
*Dr. Alfredo Quevedo,*
Faculty of Chemical Sciences,
National University of Córdoba,
Argentina.
TE: +54 351 5353850 int 55437
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