PeyratG
|
b40990afb5
|
fix coordinates writing in cif pockets
Issue observed while running fpocket on the PDB 7uit
|
2024-03-13 15:22:39 +01:00 |
|
Peter Schmidtke
|
2bfce34457
|
Merge pull request #133 from Discngine/issue-129
issue-129 correcting behaviour from pdb to mmcif
4.1.4
|
2024-02-23 21:33:54 +01:00 |
|
pschmidtke
|
6d7e84677b
|
issue-129 correcting behaviour from pdb to mmcif
|
2024-02-23 21:32:54 +01:00 |
|
Peter Schmidtke
|
1e861b184b
|
Merge pull request #132 from Discngine/issue-129
issue-129 adding insertion codes and splitting auth chain & residue n…
4.1.3
|
2024-02-16 20:46:16 +01:00 |
|
pschmidtke
|
4b3073e0de
|
adding missing reference updates
|
2024-02-16 20:40:26 +01:00 |
|
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 |
|
Peter Schmidtke
|
beb472ba2b
|
Merge pull request #128 from Discngine/issue-127
fixing mmcif writing for db mode
4.1.2
|
2024-01-25 08:11:04 +01:00 |
|
pschmidtke
|
c87362fa04
|
fixing mmcif writing for db mode
|
2024-01-25 08:01:29 +01:00 |
|
Peter Schmidtke
|
9ff11f655f
|
Merge pull request #126 from Discngine/fixmmcifwriting
Fixmmcifwriting
|
2024-01-11 14:23:47 +01:00 |
|
pschmidtke
|
11cff11a1e
|
update of auth chain output for 3vi4
|
2024-01-11 13:58:08 +01:00 |
|
pschmidtke
|
a206c797a4
|
copying auth chain name to chain in fpocket
|
2024-01-11 13:52:48 +01:00 |
|
pschmidtke
|
79e16f8b15
|
sample structure with long chain names
|
2024-01-11 13:52:24 +01:00 |
|
Peter Schmidtke
|
96a6ed30ed
|
Merge pull request #125 from Discngine/issue-107
Issue 107 adapting to long chain & residue names & molfile fixes
|
2024-01-11 13:35:35 +01:00 |
|
pschmidtke
|
5967a8fb8c
|
Merge branch 'issue-107' of https://github.com/Discngine/fpocket into issue-107
|
2024-01-11 13:30:40 +01:00 |
|
pschmidtke
|
57989435b4
|
issue-107 fixing missing null check
|
2024-01-11 13:30:38 +01:00 |
|
Oracle Public Cloud User
|
9f7e173a2d
|
issue-107 fixing segfault in linux
|
2024-01-11 12:29:23 +00:00 |
|
pschmidtke
|
6463aee064
|
adding back sample output
|
2024-01-11 12:09:53 +01:00 |
|
pschmidtke
|
e3347e6259
|
updating validation pp
|
2024-01-11 12:02:50 +01:00 |
|
pschmidtke
|
fc1dac6633
|
Merge remote-tracking branch 'origin' into issue-107
|
2024-01-11 11:59:00 +01:00 |
|
pschmidtke
|
73e911ab58
|
issue-107 updating molfile plugin for linux 64 bit
|
2024-01-11 11:54:22 +01:00 |
|
pschmidtke
|
ff92eafeb7
|
issue-107 updated docker file
|
2024-01-11 11:38:25 +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 |
|
Peter Schmidtke
|
b02ae9ac19
|
Merge pull request #121 from Discngine/issue-119
Issue 119
4.1.1
|
2023-12-15 10:22:42 +01:00 |
|
pschmidtke
|
87cea6b1ce
|
issue-119 adding sample cif
|
2023-12-15 10:12:07 +01:00 |
|
pschmidtke
|
b410ea1a6a
|
issue-119 update linux libraries
|
2023-12-15 10:08:20 +01:00 |
|
pschmidtke
|
09bb933615
|
issue-119 correcting molfile_plugin issue with mmcifs
|
2023-12-15 10:05:33 +01:00 |
|
pschmidtke
|
1d186a45c9
|
correcting comment
|
2023-11-23 09:12:00 +01:00 |
|
Peter Schmidtke
|
5614b44600
|
Merge pull request #118 from Discngine/issue-80
Issue 80
|
2023-11-23 09:08:50 +01:00 |
|
Peter Schmidtke
|
0a150455e0
|
Merge pull request #117 from Discngine/issue-105
issue-105 fixing c lib issue on some architectures
|
2023-11-23 08:45:39 +01:00 |
|
pschmidtke
|
225fd07b15
|
issue-80 dropping useless lines
|
2023-11-23 08:41:56 +01:00 |
|
pschmidtke
|
4295d69c33
|
issue-80 fixing output buffer issues & memory leak on grid generation
|
2023-11-22 19:15:01 +01:00 |
|
pschmidtke
|
e571f00051
|
issue-105 fixing c lib issue on some architectures
|
2023-11-22 18:25:57 +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 |
|