15 Commits

Author	SHA1	Message	Date
HannesStark	f9f2121d9d	fix	2022-12-16 17:59:15 -05:00
HannesStark	452b7f7713	debug	2022-12-16 17:55:38 -05:00
HannesStark	cd98700f42	add additional logging to avoid confusion that repeatedly occurred	2022-11-20 13:11:19 -05:00
HannesStark	7d1768a505	raise error if no complexes could be preprocessed instead of saving the empty list to the pickle file since users were getting confused	2022-11-20 12:56:24 -05:00
HannesStark	4fb49bbf2b	better log messaging	2022-11-18 09:30:18 -05:00
HannesStark	b1b9b46541	improve logging	2022-10-26 08:35:32 -04:00
HannesStark	cdb6a0e8cb	skip molecules if preprocessing ligands does not work out.	2022-10-25 17:40:26 -04:00
HannesStark	b60807224f	fix user inference mistake that Rachel found	2022-10-25 17:14:28 -04:00
HannesStark	4cd8ee1bb9	add more logging	2022-10-25 16:58:13 -04:00
Gabriele Corso	63f9c33afa	raise instead of return #26	2022-10-23 22:22:10 -04:00
Gabriele Corso	f6094e7471	remove unwanted raise #13	2022-10-07 18:33:34 -04:00
HannesStark	0b3a1f8d1a	fix lm embedding preparation file if protein was not preprocessed	2022-10-07 09:06:37 -04:00
Gabriele Corso	addd0e9756	avoid failure in case of unreadable molecules	2022-10-06 19:00:20 -04:00
Simon Duerr	6f19de8af4	Update process_mols.py ... This fixes #3 by providing a clearer error message. The program should exit because it will throw an error when `RemoveAllConformers()` is called on `None`	2022-10-06 13:13:37 -07:00
Gabriele Corso	ac5612da4f	first commit	2022-10-04 20:11:55 -04:00