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HannesStark / EquiBind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
MIT License
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Support for multi-ligand SDF files #11

Closed slochower closed 2 years ago

slochower commented 2 years ago

If I supply a ligand SDF file as input, the output SDF file has only the first ligand from the input. Is this to be expected? If my goal is to dock a bunch of ligands, is the best thing to provide multiple name1_ligand.sdf files?

slochower commented 2 years ago

Ah, I can actually see now in https://github.com/HannesStark/EquiBind/blob/84fbb308b744a6b31eba3cf0095230af8a4ea7a7/commons/process_mols.py#L1140-L1205 that you only return a single mol. In that case, consider this a feature request :)

HannesStark commented 2 years ago

Thanks for the idea!

HannesStark commented 2 years ago

This is now included thanks to @amfaber !