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That is so cool! Thanks Joos! |
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Dear RDKit community,
as a long time user of RDKit and also silent reader on the mailing list, time has come to give something back to the community. Please see my new personal project RDKit Molecule Slide Generator. What a mouthful. As the saying goes there are only 2 hard things in computer science: cache invalidation and naming things.
The readme in the linked GitHub repository should explain in depth what Slide-Generator is about. In a nutshell it's an "advanced"
MolsToGridImage
. The "advanced" part being that you can add multiple styled text properties below each molecule and not just 1 line. But images say more than words:Yes, a possible 2D alignment you would have to apply beforehand and yes, for unknown reason I really like this comic-type font. But that is also a feature. You can choose any TrueType font.
Slide-Generator also makes use of RDKits new PNG metadata feature. What does it mean? The chemical structure and the displayed properties are stored inside the images metadata and can be extracted again. Therefore if you share this image on a blog, via email or put it inside an MS office document, the displayed data is shared too! The
DataExtractor
extracts the molecule and properties into a pandas data frame for further processing.If you are interested in Slide-Generator please go ahead and try it out, provide feedback (in the repos issues) or fork it and adjust it to your personal needs. Happy coding,
🎅 🎄 Happy holidays! 🎄 🎅
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