9 Commits

Author	SHA1	Message	Date
Alexander Schepetilnikov	be0f0f59cf	Add __init__ files to all python modules. There were import failures in some cases, when project not in root directory without own virtual env	2024-06-20 17:15:12 +03:00
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
Jacob Silterra	2c867df9b8	Improve memory efficiency of graph convolution operation.	2024-04-25 11:13:02 -04:00
Gabriele Corso	001c4fa46e	first commit v1.1	2024-02-28 11:21:46 -05:00
Gabriele Corso	83993e9ee5	remove odd_parity #76	2023-02-11 12:11:18 -05:00
Gabriele Corso	510e51690a	new version: integrated ESM + ESMFold	2023-02-10 19:56:03 -05:00
Gabriele Corso	47bf7e5e08	added no_aminoacid_identities	2023-02-05 20:17:35 -05:00
Gabriele Corso	4c60e5b7ee	fix center convolution index #34	2022-11-16 14:00:39 -05:00
Gabriele Corso	ac5612da4f	first commit	2022-10-04 20:11:55 -04:00