30 Commits

Author	SHA1	Message	Date
pschmidtke	d42000c72f	getting rid of hexnum writing for cif	2024-04-08 09:00:55 +02:00
pschmidtke	c87362fa04	fixing mmcif writing for db mode	2024-01-25 08:01:29 +01:00
pschmidtke	79e16f8b15	sample structure with long chain names	2024-01-11 13:52:24 +01:00
pschmidtke	87cea6b1ce	issue-119 adding sample cif	2023-12-15 10:12:07 +01:00
pschmidtke	e57a050dad	issue-113 adapting bfactor filtering to account for collective motions	2023-11-21 07:58:52 +01:00
pschmidtke	84967334d8	fixes on alternate locations in cif & output as cif	2022-05-10 10:58:46 +02:00
pschmidtke	2acab799f4	adding sample NMR structure	2021-11-09 22:01:36 +01:00
ShorkarMael	bbb138378e	Merge branch 'master' into mmcif	2020-07-29 23:16:44 +02:00
ShorkarMael	0e15bc672d	added a test for multiple chains as ligand	2020-07-29 13:43:09 -07:00
ShorkarMael	98fdedb1c5	tests for mmcif added	2020-07-23 09:14:33 -07:00
ShorkarMael	01b2099469	writing mmcif fonctionnal and separate pockets	2020-07-22 05:16:21 -07:00
ShorkarMael	ae1f26089c	insertion code reading	2020-07-17 05:01:36 -07:00
ShorkarMael	3ef844937b	take into account 2 letters chain names	2020-07-16 11:31:45 -07:00
ShorkarMael	78a6e541fb	added missing sample	2020-07-15 06:42:38 -07:00
ShorkarMael	62d1a12438	mmcif_reading works but outputs fatal error	2020-07-13 07:58:46 -07:00
ShorkarMael	858073a4e1	fixed typo and deleted mod 2POR	2020-07-05 11:53:26 -07:00
ShorkarMael	642bc8f12b	reading mmcif with read_mmcif.c	2020-07-03 02:47:32 -07:00
ShorkarMael	df613de93a	chain as a ligand working (pytest included)	2020-06-24 09:54:54 -07:00
ShorkarMael	ea2dfc4960	test 2P0R	2020-06-11 06:16:47 -07:00
pschmidtke	cc5ca7595d	simple test case	2020-06-06 21:56:58 +02:00
pschmidtke	6e7e62d0f6	documentation update	2020-06-05 22:46:51 +02:00
pschmidtke	8f72305ee4	adding dpocket sample files & images	2020-06-05 21:47:06 +02:00
pschmidtke	a03516e737	sample mdpocket output files	2020-05-14 23:15:51 +02:00
pschmidtke	019ad934bd	sample mdpocket input files files	2020-05-14 23:15:35 +02:00
pschmidtke	7ec07dc24d	dev-13 wrapping up final build with new qhull	2018-07-23 21:53:46 +00:00
pschmidtke	89eb542b1f	fixed bugs on explicit pocket prediction	2017-03-31 23:38:31 +02:00
pschmidtke	0949cafe65	better consideration of VV radii for explicit pocket detection	2017-03-24 21:51:16 +01:00
pschmidtke	580a423e14	finishing CLarg parsing for explicit pocket detection stuff	2017-03-23 22:52:34 +01:00
pschmidtke	20774e0d12	pqr indexing issues fixed for most cases - test with larger pdbs	2017-03-23 22:23:37 +01:00
pschmidtke	346dadf58a	initial fpocket 3.0.4 commit	2017-03-22 23:31:13 +01:00