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Author	SHA1	Message	Date
pschmidtke	4295d69c33	issue-80 fixing output buffer issues & memory leak on grid generation	2023-11-22 19:15:01 +01:00
Peter Schmidtke	4d169aaaab	Merge pull request #116 from Discngine/issue-113 ... Issue 113	2023-11-22 11:43:34 +01:00
pschmidtke	ca6f4b036a	issue-113 fixing if condition on flexibility & reference test cases	2023-11-22 10:27:03 +01:00
pschmidtke	9a4ec461ca	issue-113 changing reference files & reparing test	2023-11-21 17:56:23 +01:00
pschmidtke	e57a050dad	issue-113 adapting bfactor filtering to account for collective motions	2023-11-21 07:58:52 +01:00
pschmidtke	c46dd801df	#112 fixing asphere radius help documentation	2023-10-24 11:46:34 +02:00
Peter Schmidtke	61b15247ed	Merge pull request #109 from ElizaKartchner/master ... change umlauts to normal O's	2023-07-24 09:30:47 +02:00
Eliza	f5913deaa9	change umlauts to normal O's	2023-06-15 14:55:06 -06:00
Peter Schmidtke	9c7be61644	Merge pull request #86 from jordansafer/master ... Fix header typo for easier parsing 4.1	2023-02-22 04:16:15 -05:00
Peter Schmidtke	f05cdb7cdd	Merge pull request #97 from Discngine/mypocket ... Adding support for definition of explicit pockets	2023-02-22 04:04:43 -05:00
pschmidtke	115128de62	fix for mmcif structures & explicit pockets	2023-02-22 10:01:48 +01:00
pschmidtke	ee1cc7373f	missing voronoi.c	2023-02-20 14:20:43 +01:00
pschmidtke	ac18b146ff	functional in PDB format	2023-02-20 14:16:06 +01:00
pschmidtke	9c2cbca91a	parameter parsing finished	2023-02-20 08:00:22 +01:00
pschmidtke	c00ab205b6	backup	2023-02-18 22:39:41 +01:00
pschmidtke	86a4a97ac7	first steps in fparams	2023-02-16 07:23:36 +01:00
pschmidtke	ce4997d6e6	introducing P parameter (WIP)	2023-02-13 09:27:34 +01:00
pschmidtke	a0bbee64f8	Explicit pockets with various alternates handling 4.0.3	2023-02-02 11:43:24 +01:00
Peter Schmidtke	d82104b99a	Dropping for security reasons	2022-10-24 13:47:59 +02:00
Jordan Safer	5ef19079e9	Fix header typo for easier parsing	2022-10-11 12:18:32 -04:00
pschmidtke	cd00b961e6	adding linux built molfileplugin 4.0.2	2022-05-10 11:13:07 +02:00
pschmidtke	84967334d8	fixes on alternate locations in cif & output as cif	2022-05-10 10:58:46 +02:00
pschmidtke	9906237e6d	dropping dependency on /tmp	2021-11-17 21:37:18 +01:00
pschmidtke	71637e923f	update for osx 4.0.1	2021-11-17 16:21:03 +01:00
pschmidtke	127c60a49b	last fixes for cif support for models	2021-11-16 21:47:15 +01:00
pschmidtke	3a60a4c86e	adding mac	2021-11-16 21:41:09 +01:00
pschmidtke	91e3d2dbbe	debug env with molfileplugin for linux	2021-11-16 21:40:22 +01:00
pschmidtke	f99a6ed96d	pdbxpluging update	2021-11-15 21:46:24 +01:00
pschmidtke	855bad8cce	update molfilepluging linux & osx	2021-11-10 15:16:39 +01:00
pschmidtke	5408f01005	support for model flag even no model is available	2021-11-09 22:02:24 +01:00
pschmidtke	2acab799f4	adding sample NMR structure	2021-11-09 22:01:36 +01:00
pschmidtke	edfd87c188	support for OSX & residue selection on mmcif	2021-11-09 21:10:03 +01:00
pschmidtke	5e3b4f31dc	adding new dockerfile	2021-11-04 07:47:56 +01:00
pschmidtke	8bcf81635e	adding dockerfile for debian-slim distrib	2021-11-03 18:31:49 +01:00
Peter Schmidtke	38a1c49440	Update README.md 4.0.0	2021-02-02 21:47:44 +01:00
Peter Schmidtke	efd7b0ebb7	Update README.md	2021-02-02 21:46:03 +01:00
Peter Schmidtke	0a84309db4	Merge pull request #59 from Discngine/mmcif ... Documentation stuff missing	2021-02-02 21:44:54 +01:00
pschmidtke	6e80f9203c	Merge branch 'master' into mmcif	2021-02-02 21:43:55 +01:00
pschmidtke	e22d38054a	adding missing doc in fparams	2021-02-02 21:42:35 +01:00
Peter Schmidtke	439da234a3	Merge pull request #55 from HTian1997/master ... Update GETTINGSTARTED.md	2021-02-02 21:14:01 +01:00
Peter Schmidtke	b68d547fd5	Merge pull request #53 from Discngine/mmcif ... Enabling Mmcif support in fpocket	2021-02-02 21:11:49 +01:00
pschmidtke	e57afc2bad	working now?	2021-02-02 21:07:36 +01:00
pschmidtke	9617bda214	missing asa header in descriptors	2021-02-02 20:59:37 +01:00
pschmidtke	8e81c0c807	minor ui adjustments	2021-02-02 20:52:24 +01:00
Hao Tian	7b500b4dd6	Update GETTINGSTARTED.md	2020-08-27 12:40:59 -05:00
ShorkarMael	209f93aa69	Update c-cpp.yml ... working version for pytest	2020-07-31 09:13:18 +02:00
ShorkarMael	c50e921077	Update c-cpp.yml ... test	2020-07-31 09:11:00 +02:00
ShorkarMael	a2c1745242	Update c-cpp.yml ... test	2020-07-31 09:00:40 +02:00
ShorkarMael	877014bd60	Update c-cpp.yml	2020-07-31 08:54:03 +02:00
ShorkarMael	9d11cbb2fb	Update c-cpp.yml ... test	2020-07-31 08:42:50 +02:00