Jacob Silterra 561f70a897 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 a little more info on docker container to README.md

2024-04-30 10:00:31 -04:00

..

aa_model.py

first commit v1.1

2024-02-28 11:21:46 -05:00

cg_model.py

first commit v1.1

2024-02-28 11:21:46 -05:00

layers.py

Various bugfixes

2024-04-30 10:00:31 -04:00

old_aa_model.py

first commit v1.1

2024-02-28 11:21:46 -05:00

old_cg_model.py

first commit v1.1

2024-02-28 11:21:46 -05:00

tensor_layers.py

Improve memory efficiency of graph convolution operation.

2024-04-25 11:13:02 -04:00