OBrink/RanDepict

Integrate PIKAChU!

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OBrink commented

There is a new Python-based cheminformatics toolkit: PIKAChU!
https://github.com/BTheDragonMaster/pikachu
RanDepict could profit a lot from using its depiction functions.

OBrink commented
  • Contributions to PIKAChU to enable reading markush structures
  • Isotopes can't be handled by PIKAChU
  • --> If an isotope is present in the input SMILES, the method random_depiction never uses PIKAChU
  • Feature fingerprints with PIKAChU are not integrated yet