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Inuiry regaring filtering in saved html & images in tooltip.

See original GitHub issue

Thank you for creating this really nifty tool for generation of html reports of chemical data, it has been really helpful for exporting results to other non-computational scientists to view results.

I wanted to ask two things regarding the current capabilities of mols2grid and if these were possible:

  1. In the tooltip, is it possible to render the image of a particular feature of the molecule? The image I am trying to render is a rdkit generated pillow image of the bemis murcko scaffold of the molecule so that viewers can easily see the scaffold of a molecule of interest. Currently just adding a column from a pandas.DataFrame containing pillow objects of those images just shows up blank in the html report so I was wondering if this feature was supported and if there are any extra steps I need to do for it to work?

  2. For the filtering sliders demonstrated in the collab notebooks, are there any ways to include this into the saved html report? I was trying to allow the chemists to do some filtering based on frequency of bemis murcko scaffold to find those molecules which occur the most.

Thank you and I look forward to your reply. 😊

Issue Analytics

  • State:closed
  • Created a year ago
  • Comments:5 (2 by maintainers)

github_iconTop GitHub Comments

JSLJ23commented, Oct 3, 2022

Ahhh, thanks for pointing out. I could possibly add the MD5 hash of the UTF-8 encoded SMILES of the BMS for searching then. That should work 100% of the time since it’ll be purely alpha-numeric.

JSLJ23commented, Oct 3, 2022

Will be closing this issue then, thank you once again for all the help 🙏

Read more comments on GitHub >

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