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Author	SHA1	Message	Date
ncorley	cbbe4c6a6d	wip: save before letting Claude rip	2025-10-01 12:01:05 -07:00
ncorley	ac17c5f3c8	refactor: rf3 lab	2025-09-29 16:44:02 -07:00
Nathaniel Corley	b5c9685c73	Merge pull request #12 from RosettaCommons/fix/inference ... fix: inference	2025-09-19 16:19:47 -07:00
Nathaniel Corley	b124517882	fix: iptm ... Fix iptm bug, add min ipae and ipde calc and ruff formatting	2025-09-19 16:18:22 -07:00
Kieran Didi	7f9f5244bd	Fix iptm bug, add min ipae and ipde calc and ruff formatting	2025-09-18 18:43:18 -07:00
Nathaniel Corley	f7289e9e5f	feat: inference examples ... Additional inference examples and functionality for RF3	2025-09-17 21:42:47 -07:00
ncorley	2e218aafc2	feat: update ligand templating, bump atomworks version	2025-09-17 21:41:57 -07:00
ncorley	b3e9466b52	chore: reomve submodules	2025-09-17 04:03:01 -07:00
ncorley	f201cfa1cc	fix: inference for RF3	2025-09-17 04:01:18 -07:00
Nathaniel Corley	5c8ba5f2a1	docs: README warning update ... Added notices regarding bug fixes and upcoming changes.	2025-09-03 15:12:03 +03:00
Nathaniel Corley	a6060d7a45	fix: JSON inputs and arbitrary atomic-level templating support ... Includes major bug fix to running inference via JSON inputs; unfortunately, prior outputs using JSONs may not be valid and should be re-run	2025-08-29 17:02:20 +03:00
Nathaniel	ce9769be79	chore: clean up inference engine	2025-08-29 16:59:59 +03:00
Nathaniel	662605a56e	chore: format	2025-08-29 16:58:53 +03:00
Nathaniel	586ae4b28d	fix: add back template selection	2025-08-29 16:58:38 +03:00
Nathaniel	c7b3a5e073	chore: commit empty .env	2025-08-29 16:54:30 +03:00
ncorley	d89099b752	chore: documentations, cpu compatability, JSON inputs	2025-08-29 06:51:54 -07:00
Nathaniel Corley	e7430b11c5	fix(readme): formatting	2025-08-19 21:45:41 +02:00
Nathaniel Corley	0b914395f5	docs: update README disclaimer ... Clarify that training code is not yet supported	2025-08-19 21:45:23 +02:00
Kieran Didi	849281ef99	chore: remove submodules in favor of pip package	2025-08-15 11:30:19 -07:00
Kieran Didi	9d47095f72	chore: updated readme	2025-08-15 09:30:52 -07:00
Nathaniel Corley	1ba98a9a52	fix: PDB_MIRROR variable error catching	2025-08-15 18:27:18 +02:00
Kieran Didi	e40c5c2168	fix: cli and inference config	2025-08-15 09:17:17 -07:00
Nathaniel Corley	05ecfbf046	docs: graphics	2025-08-15 17:27:53 +02:00
Nathaniel Corley	2f0449d016	docs: readme update and cleanup (#477) ... Co-authored-by: Nathaniel Corley <nscorley@Nathaniels-MacBook-Pro.local>	2025-08-15 16:37:25 +02:00
Rohith Krishna	0e415316b7	reinit README	2025-08-15 02:07:08 -07:00
Rohith Krishna	a0ebd6b51a	format	2025-08-15 02:02:36 -07:00
Rohith Krishna	7707677613	enable rf3 fold syntax	2025-08-15 01:59:08 -07:00
Rohith Krishna	a36db88321	default to rf3	2025-08-15 01:27:13 -07:00
Rohith Krishna	40d55d95c9	point checkpoint to rf_latest.pt	2025-08-14 23:57:10 -07:00
Rohith Krishna	64c4270aa0	rename to rf3	2025-08-14 23:17:50 -07:00
Rohith Krishna	b0e917afb4	rename inference engine to rf3	2025-08-14 22:57:20 -07:00
Rohith Krishna	73790f3b37	enable running the code without a PDB_MIRROR	2025-08-14 22:50:53 -07:00
Rohith Krishna	f48eb39574	enable inference to run from pip installing	2025-08-14 22:15:47 -07:00
Rohith Krishna	5363649731	update pyproject toml	2025-08-14 22:15:47 -07:00
Simon Mathis	43ae6ea526	clean	2025-08-15 00:29:29 +01:00
Simon Mathis	09dec44401	fix: dependencies	2025-08-14 15:09:03 -07:00
Simon Mathis	9ec23cd32e	clean	2025-08-14 14:43:47 -07:00
Simon Mathis	9338d8bdc4	clean	2025-08-14 14:42:13 -07:00
Simon Mathis	cd36068cd7	clean: make pip installable, remove unused files, ruff, add license	2025-08-14 14:34:42 -07:00
Simon Mathis	da0a3b45e7	chore: ruff & remove outdated files	2025-08-14 13:53:20 -07:00
Simon Mathis	c7e588518b	clean: swap cifutils/datahub backend for atomworks	2025-08-14 13:44:38 -07:00
Rohith Krishna	77eef3d818	fix some import errors	2025-08-14 13:08:23 -07:00
Rohith Krishna	1622312e9c	replace every instance of cifutils and datahub	2025-08-14 13:08:23 -07:00
Simon Mathis	0ba86f4826	fix: add missing index	2025-08-14 13:07:19 -07:00
Simon Mathis	0db0856858	build: update toml	2025-08-13 01:31:08 +01:00
Simon Mathis	739f09c820	clean: remove chemdata reliance	2025-08-13 01:30:57 +01:00
Simon Mathis	f793be8c94	clean: remove unused auxiliary predictors	2025-08-13 00:54:16 +01:00
Simon Mathis	598b6019f7	clean: remove unused loss functions	2025-08-13 00:52:00 +01:00
Simon Mathis	7cb2ed3e54	clean: remove legacy symmetry resolution	2025-08-13 00:45:54 +01:00
Simon Mathis	8dc8a91761	chore: ruff	2025-08-13 00:34:16 +01:00