48 Commits

Author	SHA1	Message	Date
Peter Schmidtke	fdd5a7d14e	issue-151 fix of chain reading atoms in read_mmcif & descriptor output writing	2024-09-09 12:14:06 +00:00
pschmidtke	675fe8c037	issue-129 adding insertion codes and splitting auth chain & residue numbers + longer filenames are supported now	2024-02-16 20:30:08 +01:00
pschmidtke	c87362fa04	fixing mmcif writing for db mode	2024-01-25 08:01:29 +01:00
pschmidtke	4f4893164f	issue-107 accepting long chain & ligand names, exit code handling & ref test output. Fixes on molfile plugin for cif reading	2024-01-11 11:38:03 +01:00
pschmidtke	1d186a45c9	correcting comment	2023-11-23 09:12:00 +01:00
pschmidtke	225fd07b15	issue-80 dropping useless lines	2023-11-23 08:41:56 +01:00
pschmidtke	e57a050dad	issue-113 adapting bfactor filtering to account for collective motions	2023-11-21 07:58:52 +01:00
Eliza	f5913deaa9	change umlauts to normal O's	2023-06-15 14:55:06 -06:00
pschmidtke	ac18b146ff	functional in PDB format	2023-02-20 14:16:06 +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	84967334d8	fixes on alternate locations in cif & output as cif	2022-05-10 10:58:46 +02:00
pschmidtke	f99a6ed96d	pdbxpluging update	2021-11-15 21:46:24 +01:00
pschmidtke	5408f01005	support for model flag even no model is available	2021-11-09 22:02:24 +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
ShorkarMael	0a92618189	bug fixes for writing	2020-07-30 08:36:06 -07:00
ShorkarMael	653472798e	writepocket.h upadate	2020-07-30 02:15:31 -07:00
ShorkarMael	521f6a2701	added mmcif doc and multiple chains as ligand	2020-07-29 10:15:23 -07:00
ShorkarMael	faf35bb9c0	added long chain args and update log	2020-07-23 17:18:41 -07:00
ShorkarMael	e635a3e359	PYMOL and VMD reading special	2020-07-23 02:07:48 -07:00
ShorkarMael	5b177bc7bd	write mode selection	2020-07-22 09:14:26 -07:00
ShorkarMael	01b2099469	writing mmcif fonctionnal and separate pockets	2020-07-22 05:16:21 -07:00
ShorkarMael	fca9e379c5	longer chain names	2020-07-17 01:18:55 -07:00
ShorkarMael	3ef844937b	take into account 2 letters chain names	2020-07-16 11:31:45 -07:00
ShorkarMael	4287ca1a27	added file format detection in main	2020-07-15 06:36:21 -07:00
ShorkarMael	d0e25956ab	fatal error fixed	2020-07-13 09:01:34 -07:00
ShorkarMael	62d1a12438	mmcif_reading works but outputs fatal error	2020-07-13 07:58:46 -07:00
ShorkarMael	f0e7efa86d	small changes	2020-07-03 17:03:16 -07:00
ShorkarMael	642bc8f12b	reading mmcif with read_mmcif.c	2020-07-03 02:47:32 -07:00
ShorkarMael	294b1a6e07	added doc ,tests and keep chains	2020-06-25 09:21:45 -07:00
ShorkarMael	370a8aa016	first release explicit chain as ligand	2020-06-18 11:57:03 -07:00
ShorkarMael	23ff71386e	documentation update with delete chains	2020-06-12 08:21:13 -07:00
ShorkarMael	110f92f8b5	droping multiple chains	2020-06-11 05:09:34 -07:00
ShorkarMael	8b1e011254	delete 1 selected chain still has bugs	2020-06-08 16:51:26 -07:00
ShorkarMael	39a447bac6	test1	2020-06-07 07:36:58 -07:00
pschmidtke	65c809d04b	explaining explicit pocket detection params	2020-06-02 17:36:07 +02:00
pschmidtke	7ec07dc24d	dev-13 wrapping up final build with new qhull	2018-07-23 21:53:46 +00:00
Peter Schmidtke	81a864715c	dev-13 adding back run_qvoronoi and run_qconvex	2018-07-23 22:51:22 +02:00
Peter	c6f4a2620b	dev-13 enable debugging mode	2018-07-23 14:10:42 +02:00
pschmidtke	963d9e3e69	merge desmond and master mess	2018-06-03 01:39:38 +02:00
pschmidtke	5bb5235535	headers : switching from GPL3 to MIT license	2018-06-03 01:04:09 +02:00
pschmidtke	b6bd76303b	cleaning up unused variables and parameters in energy.c	2018-06-02 23:59:56 +02:00
pschmidtke	25f1bd1bb2	adapting mdpocket for new parameter structure	2017-04-06 21:52:24 +02:00
Peter	a9822817a8	correcting explicit pocket detection for taking not only the ligand het name ;) but also the residue number and chain into account	2017-03-31 15:54:46 +02:00
pschmidtke	580a423e14	finishing CLarg parsing for explicit pocket detection stuff	2017-03-23 22:52:34 +01:00
pschmidtke	346dadf58a	initial fpocket 3.0.4 commit	2017-03-22 23:31:13 +01:00