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Author	SHA1	Message	Date
rdk	72f024ac48	change feature filtering logic: only params.extra_features are filtered, params.features are fixed	2025-08-31 18:15:43 +02:00
rdk	def303c8d6	add RatP metrics to stats and plots	2025-08-30 17:11:35 +02:00
rdk	cd3391df4a	new RatP metrics	2025-08-30 16:22:01 +02:00
rdk	27aa1e1cb9	fix asa features calculation - ignore peptide atoms	2025-08-29 17:37:57 +02:00
rdk	82e7bad667	register new aa-propensity feature	2025-08-28 13:48:29 +02:00
rdk	7f0f6c3409	add new propensity tables for sprint datasets	2025-08-28 13:37:48 +02:00
rdk	fa446f054a	update propensity features, add atomtype-propensity and aa-propensity	2025-08-28 13:24:00 +02:00
rdk	988a067296	update NewPymolRenderer to show surface instead of wire	2025-08-27 21:19:50 +02:00
rdk	43214b40c1	make peptide calling more lax to accomodate cases like 3aa0:C	2025-08-27 20:40:57 +02:00
rdk	c7abc88bbe	improve metrics logging	2025-08-27 11:29:45 +02:00
rdk	d1eac6ab45	improve metrics logging	2025-08-27 11:20:09 +02:00
rdk	e3f10ad19b	fix peptide loading in rotated structures	2025-08-26 23:07:43 +02:00
rdk	0bd3698c12	fix error when chains are specified for rotated proteins	2025-08-26 22:10:31 +02:00
rdk	7a016be4f1	fix loading of sprint labeling for rotated proteins	2025-08-26 22:02:07 +02:00
rdk	5ad7a48b9b	update conservation loading - skip non residue chains	2025-08-26 21:38:44 +02:00
rdk	2b2be08e51	remove usless warn messages when parsing pdbs	2025-08-26 20:58:55 +02:00
rdk	5f8ff7bd21	update version to 2.5.2-pept.1	2025-08-25 10:07:17 +02:00
rdk	5660c5bde3	bump FasterForest lib to 2.5.3 to fix leaf calibration in FF2	2025-08-25 10:04:58 +02:00
rdk	26fad4ac58	update sprint labeling loading	2025-08-24 21:45:00 +02:00
rdk	08be1b859c	update pept1 config	2025-08-23 19:02:52 +02:00
rdk	634c9fd92e	update dataset file lookup	2025-08-23 19:00:47 +02:00
rdk	7c1f389979	fix typos	2025-08-23 15:43:20 +02:00
rdk	369c64e0d3	update readme	2025-08-07 20:22:43 +02:00
rdk	39e1996ba2	update readme	2025-08-07 20:01:39 +02:00
rdk	9808a7723b	prepare release 2.5.1 2.5.1	2025-08-07 19:37:25 +02:00
rdk	4b723fd1d3	add custom biojava build biojava-structure-7.2.2-rdk.1.jar	2025-08-07 18:40:31 +02:00
rdk	e065350dd6	add custom biojava build biojava-structure-7.1.5-SNAP-rdk.1.jar	2025-08-07 17:44:01 +02:00
rdk	86eb8bdae1	fix pdbe's updated cifs parsing problem using forked biojava with new parseSites parsing param	2025-08-07 17:42:16 +02:00
rdk	820239d2b2	bump dependencies and gradle	2025-08-07 17:22:40 +02:00
rdk	c950bd3c84	add test for parsing 8zz7.cif	2025-08-07 17:11:34 +02:00
rdk	1d28458b89	CI: add java 24	2025-06-20 15:27:23 +02:00
rdk	9cb8149aaa	bump testing tependencies	2025-06-20 14:34:28 +02:00
rdk	faef5f0344	update publications	2025-06-09 10:08:12 +02:00
rdk	9f38647b64	bump dependencies	2025-06-06 14:46:06 +02:00
rdk	2976eab681	bump dependencies	2025-06-02 09:06:30 +02:00
rdk	4f87cc85cf	bump gradle	2025-05-13 17:48:01 +02:00
rdk	04342a03a7	bump dependencies	2025-05-12 08:39:32 +02:00
rdk	f320eaee5f	bump dependencies	2025-04-14 22:09:22 +02:00
rdk	0cf5a060c1	bump dependencies	2025-03-31 12:35:37 +02:00
rdk	d82365618d	bump dependencies	2025-03-25 20:14:49 +01:00
rdk	19b8618c80	improve failed items report for analyze chains command	2025-03-12 09:22:41 +01:00
rdk	2e44499ff2	revert cause overwriting in PrankException	2025-03-11 22:28:54 +01:00
rdk	92067ed359	improve failed items report for analyze chains command	2025-03-11 22:02:52 +01:00
rdk	0f3b0d5528	improve failed items report for analyze chains command	2025-03-11 19:34:33 +01:00
rdk	03765b3d26	improve failed items report for analyze chains command	2025-03-11 19:13:19 +01:00
rdk	8db9ee2d52	improve failed items report for analyze chains command	2025-03-11 18:52:09 +01:00
rdk	467f5057ef	failed items report for analyze chains command	2025-03-11 18:16:28 +01:00
rdk	118ada33b2	bump gradle	2025-03-11 10:50:43 +01:00
rdk	876a18ed7b	bump dependencies	2025-03-11 10:49:13 +01:00
rdk	f004a5c708	ci: remove unnecessary action gradle/actions/wrapper-validation (chack already performed by setup-gradle@v4)	2025-02-28 13:57:04 +01:00