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Add functionality for bacting #2

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cthoyt opened this issue Oct 8, 2021 · 3 comments
Open

Add functionality for bacting #2

cthoyt opened this issue Oct 8, 2021 · 3 comments

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@cthoyt
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cthoyt commented Oct 8, 2021

@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
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egonw commented Oct 8, 2021

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
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cthoyt commented Oct 8, 2021

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
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egonw commented Oct 17, 2021

Sorry, it's been really hectic here :/

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@egonw @cthoyt