Integrate PIKAChU! - Githubissues

OBrink / RanDepict

This repository contains RanDepict, an easy-to-use utility to generate a big variety of chemical structure depictions (random depiction styles and image augmentations) based on RDKit, CDK, Indigo and PIKAChU.

MIT License

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Integrate PIKAChU! #7

Closed OBrink closed 2 years ago

OBrink commented 2 years ago

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 2 years ago

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