gcorso/DiffDock

📋 What's Changed

• fix issue with different sequences and order @gcorso
• Set any nans/infs in model scores to a small value @jsilter
• fix a typo by @deepsatflow in https://github.com/gcorso/DiffDock/pull/222
• Add __init__ files to all python modules by @burn-in-soul in https://github.com/gcorso/DiffDock/pull/236
• Upated docker commands instructions in README.md by @juliocesar-io in https://github.com/gcorso/DiffDock/pull/248
• Fixing bug leading to atom graph containing a lot of incorrect atoms by @bamattsson in https://github.com/gcorso/DiffDock/pull/241

✨ New Contributors

• @deepsatflow made their first contribution in https://github.com/gcorso/DiffDock/pull/222
• @burn-in-soul made their first contribution in https://github.com/gcorso/DiffDock/pull/236
• @juliocesar-io made their first contribution in https://github.com/gcorso/DiffDock/pull/248
• @bamattsson made their first contribution in https://github.com/gcorso/DiffDock/pull/241
• Full Changelog: https://github.com/gcorso/DiffDock/compare/v1.1.2...v1.1.3

📋 What's Changed

• Improve graph convolution performance to use significantly less memory for inference.
• Various bugfixes:
• Ensure we calculate rotatable bonds on the version of the ligand with no hydrogens. Also fix spelling of rotable -> rotatable. Closes GH-220 (@Nobody-Zhang)
• Vectorize SO3 calculations. Closes PR GH-218 (@tornikeo)
• Pin pytorch-lightning version. Closes GH-193 (@mikael-h-christensen)
• Guard against divide by zero in torus.py. Closes GH-161 (@amorehead)
• Update e3nn version to 0.5.1. Closes GH-155 (@amorehead)
• Add more info on docker container to README.md
• + 1 more

✨ New Contributors

• @amorehead made their first contribution in https://github.com/gcorso/DiffDock/pull/188
• Full Changelog: https://github.com/gcorso/DiffDock/compare/v1.1...v1.1.2

✨ New Contributors

• @jsilter made their first contribution in https://github.com/gcorso/DiffDock/pull/182
• Full Changelog: https://github.com/gcorso/DiffDock/compare/v1.0...v1.1