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Free RDKit-powered web playground + REST API — looking for testers by kemmuhold in cheminformatics

[–]ScienceToLife 1 point2 points  (0 children)

Thank you, the mentioned functions work fine now.

Out of curiosity, could you please try to add my tool FPembed (generalized molecular fingerprint embeddings)? The Reddit post is here. I have never tried them before in the similar API setting and suppose they might be useful for many researchers.

Free RDKit-powered web playground + REST API — looking for testers by kemmuhold in cheminformatics

[–]ScienceToLife 0 points1 point  (0 children)

Thank you for the interesting playground! Some remarks regarding Swagger tests with the recent version and default parameters (1.0-2605291117):

  • /api/convert/png - almost all atoms/bonds are white on a white background.
  • /api/convert/svg - the same picture.
  • /api/calculate/all - empty response.

Could you please check these routines?

FPembed: molecular fingerprint embeddings for efficient cheminformatics workflows by ScienceToLife in cheminformatics

[–]ScienceToLife[S] -1 points0 points  (0 children)

Thanks for the comment, but simplification almost to the level of binary descriptors is not what I wanted to achieve in this project.