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Author	SHA1	Message	Date
HannesStark	67750afe1b	fix typo	2022-10-09 18:02:29 -04:00
HannesStark	0b0240cd90	different paper number reproduction	2022-10-09 17:29:55 -04:00
HannesStark	0b3a1f8d1a	fix lm embedding preparation file if protein was not preprocessed	2022-10-07 09:06:37 -04:00
Hannes Stärk	7178a57aa1	Remove separate schedule arguments from readme	2022-10-07 08:07:55 -04:00
Hannes Stärk	d6a10b5724	Update Zenodo Link to point to the newer dataset version	2022-10-07 08:04:19 -04:00
Gabriele Corso	addd0e9756	avoid failure in case of unreadable molecules	2022-10-06 19:00:20 -04:00
Gabriele Corso	7c1117ec6c	Merge pull request #7 from duerrsimon/patch-1 ... Update process_mols.py	2022-10-06 18:25:55 -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
HannesStark	0f9c419107	improve README	2022-10-05 16:42:49 -04:00
HannesStark	7efe528abd	fix old parameter names in README	2022-10-05 16:34:47 -04:00
Gabriele Corso	a60b3b7380	Create LICENSE	2022-10-04 23:44:32 -07:00
Gabriele Corso	0da902786b	Update README.md	2022-10-04 23:42:54 -07:00
Gabriele Corso	ac5612da4f	first commit	2022-10-04 20:11:55 -04:00