Add functionality for bacting

cthoyt / chembl-downloader

Write reproducible code for getting and processing ChEMBL

https://chembl-downloader.readthedocs.io

MIT License

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Add functionality for bacting #2

Open cthoyt opened 2 years ago

cthoyt commented 2 years ago

@egonw are there any bulk SMILES, InChI, or SDF loading operations in bacting that are exposed by pybacting that would be nice to wrap inside this library for full loading of ChEMBL? On the readme, you can see I made a specific function for RDKit's "supplier" that reads an SDF file

egonw commented 2 years ago

Plz assign to me. I need to dive into this. Maybe we should schedule another meeting in Maastricht, or near you, or somewhere in between soon :)

cthoyt commented 2 years ago

Assign here, on pybacting, or on bacting? I guess I just wanted to know if this exists already. I'd love to stop by Maastricht soon!

egonw commented 2 years ago

Sorry, it's been really hectic here :/