Fix for #46 and updates to internal ligand loading

HannesStark / EquiBind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

MIT License

469 stars 110 forks source link

Fix for #46 and updates to internal ligand loading #57

Open amfaber opened 1 year ago

amfaber commented 1 year ago

The commit 'Fixed argument handling of "device"' should hopefully fix the bug in #46 and others. The other commit brings this repo up-to-date with my own changes to how ligand loading is done internally, which is now able to utilize the Multithreaded versions of SDMolSupplier and SmilesMolSupplier.