v1.1.2

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

• Rename inference_args.yaml to default_inference_args.yaml in README.md by @amorehead in #188

New Contributors

• @amorehead made their first contribution in #188

Full Changelog: v1.1...v1.1.2