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107

PeyratG-patch-1

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desmond

dev-13

docker

explicit-pocket

fix_overflow

fixmmcifwriting

issue-105

issue-107

issue-113

issue-119

issue-127

issue-129

issue-151

issue-155

issue-80

master

mmcif

ms-4.2

mypocket

peptide

readme_update

snyk-fix-a8ad9ed880df647340b9e048d9b8bb75

snyk-fix-dbce557dc3203612912468dc885a9eb5

testToDelete

testing

#109

#114

#114

#116

#117

#118

#12

#121

#125

#126

#128

#132

#133

#136

#140

#140

#144

#147

#154

#157

#162

#162

#172

#173

#173

#176

#176

#178

#178

#179

#180

#181

#28

#29

#34

#4

#42

#43

#45

#46

#49

#51

#53

#55

#59

#63

#66

#70

#80

#85

#86

#87

#88

#89

#97

3.1

3.1.1

3.1.2

3.1.3

3.1.4

3.1.4.1

3.1.4.2

4.0.0

4.0.1

4.0.2

4.0.3

4.1

4.1.1

4.1.2

4.1.3

4.1.4

4.1.5

4.2

4.2.1

4.2.2

4.2.3

Mono Color

• 4bb0d8447f Merge pull request #180 from Discngine/fix_overflow master 4.2.3 Peter Schmidtke 2026-03-09 11:41:53 +01:00
• 08480cca17 Fix overflow in pocket file writing. fix_overflow xvlaurent 2026-03-09 10:32:58 +00:00
• 6c7c55dfdd Merge pull request #157 from Discngine/issue-151 4.2.2 Peter Schmidtke 2024-09-09 14:20:23 +02:00
• fdd5a7d14e issue-151 fix of chain reading atoms in read_mmcif & descriptor output writing issue-151 Peter Schmidtke 2024-09-09 12:14:06 +00:00
• 9fdba19dd7 Merge pull request #154 from Discngine/issue-151 issue-155 Peter Schmidtke 2024-09-04 10:02:25 +02:00
• 4810330d32 fixes in molfile abi version Peter Schmidtke 2024-07-23 15:01:04 +00:00
• 251065b939 Merge pull request #147 from pegerto/m1_modfile 4.2.1 Peter Schmidtke 2024-07-23 10:24:59 +02:00
• c75e2d7f98 adding osx shared libraries pschmidtke 2024-07-23 10:00:35 +02:00
• 0e8b195945 issue-151 fix Peter Schmidtke 2024-07-23 07:39:34 +00:00
• 4f54a742c2 small readme commit Pegerto Fernandez 2024-06-13 10:00:23 +01:00
• 6c5db32fdd compile M1/M2 chip molfile fork Pegerto Fernandez 2024-06-13 09:53:20 +01:00
• 9f2f379997 Merge pull request #144 from Discngine/ms-4.2 4.2 Peter Schmidtke 2024-04-08 12:08:48 +02:00
• 6e66d3677c Added default dockerfile ms-4.2 Peter Schmidtke 2024-04-08 09:53:46 +00:00
• 146f76e8f8 Update readme Peter Schmidtke 2024-04-08 09:52:17 +00:00
• f792bff126 fixing MSE and Se issues Peter Schmidtke 2024-04-08 09:42:28 +00:00
• d42000c72f getting rid of hexnum writing for cif pschmidtke 2024-04-08 09:00:55 +02:00
• 4ae6780da2 update README docker command examples readme_update Gautier Peyrat 2024-03-28 14:25:14 +00:00
• a9eb68e8b9 Merge pull request #136 from Discngine/PeyratG-patch-1 4.1.5 Peter Schmidtke 2024-03-20 11:07:09 +01:00
• 16e7070daa fixing reference test PeyratG-patch-1 pschmidtke 2024-03-20 10:08:35 +01:00
• b40990afb5 fix coordinates writing in cif pockets PeyratG 2024-03-13 15:22:39 +01:00
• 2bfce34457 Merge pull request #133 from Discngine/issue-129 4.1.4 Peter Schmidtke 2024-02-23 21:33:54 +01:00
• 6d7e84677b issue-129 correcting behaviour from pdb to mmcif issue-129 pschmidtke 2024-02-23 21:32:54 +01:00
• 1e861b184b Merge pull request #132 from Discngine/issue-129 4.1.3 Peter Schmidtke 2024-02-16 20:46:16 +01:00
• 4b3073e0de adding missing reference updates pschmidtke 2024-02-16 20:40:26 +01:00
• 675fe8c037 issue-129 adding insertion codes and splitting auth chain & residue numbers + longer filenames are supported now pschmidtke 2024-02-16 20:30:08 +01:00
• beb472ba2b Merge pull request #128 from Discngine/issue-127 4.1.2 Peter Schmidtke 2024-01-25 08:11:04 +01:00
• c87362fa04 fixing mmcif writing for db mode issue-127 pschmidtke 2024-01-25 08:01:29 +01:00
• 9ff11f655f Merge pull request #126 from Discngine/fixmmcifwriting Peter Schmidtke 2024-01-11 14:23:47 +01:00
• 11cff11a1e update of auth chain output for 3vi4 fixmmcifwriting pschmidtke 2024-01-11 13:58:08 +01:00
• a206c797a4 copying auth chain name to chain in fpocket pschmidtke 2024-01-11 13:52:48 +01:00
• 79e16f8b15 sample structure with long chain names pschmidtke 2024-01-11 13:52:24 +01:00
• 96a6ed30ed Merge pull request #125 from Discngine/issue-107 Peter Schmidtke 2024-01-11 13:35:35 +01:00
• 5967a8fb8c Merge branch 'issue-107' of https://github.com/Discngine/fpocket into issue-107 issue-107 pschmidtke 2024-01-11 13:30:40 +01:00
• 57989435b4 issue-107 fixing missing null check pschmidtke 2024-01-11 13:30:38 +01:00
• 9f7e173a2d issue-107 fixing segfault in linux Oracle Public Cloud User 2024-01-11 12:29:23 +00:00
• 6463aee064 adding back sample output pschmidtke 2024-01-11 12:09:53 +01:00
• e3347e6259 updating validation pp pschmidtke 2024-01-11 12:02:50 +01:00
• fc1dac6633 Merge remote-tracking branch 'origin' into issue-107 pschmidtke 2024-01-11 11:59:00 +01:00
• 73e911ab58 issue-107 updating molfile plugin for linux 64 bit pschmidtke 2024-01-11 11:54:22 +01:00
• ff92eafeb7 issue-107 updated docker file pschmidtke 2024-01-11 11:38:25 +01:00
• 4f4893164f issue-107 accepting long chain & ligand names, exit code handling & ref test output. Fixes on molfile plugin for cif reading pschmidtke 2024-01-11 11:38:03 +01:00
• b02ae9ac19 Merge pull request #121 from Discngine/issue-119 4.1.1 Peter Schmidtke 2023-12-15 10:22:42 +01:00
• 87cea6b1ce issue-119 adding sample cif issue-119 pschmidtke 2023-12-15 10:12:07 +01:00
• b410ea1a6a issue-119 update linux libraries pschmidtke 2023-12-15 10:08:20 +01:00
• 09bb933615 issue-119 correcting molfile_plugin issue with mmcifs pschmidtke 2023-12-15 10:05:33 +01:00
• 1d186a45c9 correcting comment pschmidtke 2023-11-23 09:12:00 +01:00
• 5614b44600 Merge pull request #118 from Discngine/issue-80 Peter Schmidtke 2023-11-23 09:08:50 +01:00
• 0a150455e0 Merge pull request #117 from Discngine/issue-105 Peter Schmidtke 2023-11-23 08:45:39 +01:00
• 225fd07b15 issue-80 dropping useless lines issue-80 pschmidtke 2023-11-23 08:41:56 +01:00
• 4295d69c33 issue-80 fixing output buffer issues & memory leak on grid generation pschmidtke 2023-11-22 19:15:01 +01:00
• e571f00051 issue-105 fixing c lib issue on some architectures issue-105 pschmidtke 2023-11-22 18:25:57 +01:00
• 4d169aaaab Merge pull request #116 from Discngine/issue-113 107 Peter Schmidtke 2023-11-22 11:43:34 +01:00
• ca6f4b036a issue-113 fixing if condition on flexibility & reference test cases issue-113 pschmidtke 2023-11-22 10:27:03 +01:00
• 9a4ec461ca issue-113 changing reference files & reparing test pschmidtke 2023-11-21 17:56:23 +01:00
• e57a050dad issue-113 adapting bfactor filtering to account for collective motions pschmidtke 2023-11-21 07:58:52 +01:00
• c46dd801df #112 fixing asphere radius help documentation pschmidtke 2023-10-24 11:46:34 +02:00
• 61b15247ed Merge pull request #109 from ElizaKartchner/master Peter Schmidtke 2023-07-24 09:30:47 +02:00
• f5913deaa9 change umlauts to normal O's Eliza 2023-06-15 14:55:06 -06:00
• 9c7be61644 Merge pull request #86 from jordansafer/master 4.1 Peter Schmidtke 2023-02-22 04:16:15 -05:00
• f05cdb7cdd Merge pull request #97 from Discngine/mypocket Peter Schmidtke 2023-02-22 04:04:43 -05:00
• 115128de62 fix for mmcif structures & explicit pockets mypocket pschmidtke 2023-02-22 10:01:48 +01:00
• ee1cc7373f missing voronoi.c pschmidtke 2023-02-20 14:20:43 +01:00
• ac18b146ff functional in PDB format pschmidtke 2023-02-20 14:16:06 +01:00
• 9c2cbca91a parameter parsing finished pschmidtke 2023-02-20 08:00:22 +01:00
• c00ab205b6 backup pschmidtke 2023-02-18 22:39:41 +01:00
• 86a4a97ac7 first steps in fparams pschmidtke 2023-02-16 07:23:36 +01:00
• ce4997d6e6 introducing P parameter (WIP) pschmidtke 2023-02-13 09:27:34 +01:00
• a0bbee64f8 Explicit pockets with various alternates handling 4.0.3 pschmidtke 2023-02-02 11:43:24 +01:00
• 94b6bf18bd fix: Dockerfile-molfile-debug to reduce vulnerabilities snyk-fix-dbce557dc3203612912468dc885a9eb5 snyk-bot 2022-11-02 21:10:46 +00:00
• a78a7fc833 fix: Dockerfile-molfile-debug to reduce vulnerabilities snyk-fix-a8ad9ed880df647340b9e048d9b8bb75 snyk-bot 2022-10-25 21:10:24 +00:00
• d82104b99a Dropping for security reasons Peter Schmidtke 2022-10-24 13:47:59 +02:00
• 5ef19079e9 Fix header typo for easier parsing Jordan Safer 2022-10-11 12:18:32 -04:00
• cd00b961e6 adding linux built molfileplugin 4.0.2 pschmidtke 2022-05-10 11:13:07 +02:00
• 84967334d8 fixes on alternate locations in cif & output as cif pschmidtke 2022-05-10 10:58:46 +02:00
• 9906237e6d dropping dependency on /tmp pschmidtke 2021-11-17 21:37:18 +01:00
• 71637e923f update for osx 4.0.1 pschmidtke 2021-11-17 16:21:03 +01:00
• 127c60a49b last fixes for cif support for models pschmidtke 2021-11-16 21:47:15 +01:00
• 3a60a4c86e adding mac pschmidtke 2021-11-16 21:41:09 +01:00
• 91e3d2dbbe debug env with molfileplugin for linux pschmidtke 2021-11-16 21:40:22 +01:00
• f99a6ed96d pdbxpluging update pschmidtke 2021-11-15 21:46:24 +01:00
• 855bad8cce update molfilepluging linux & osx pschmidtke 2021-11-10 15:16:39 +01:00
• 5408f01005 support for model flag even no model is available pschmidtke 2021-11-09 22:02:24 +01:00
• 2acab799f4 adding sample NMR structure pschmidtke 2021-11-09 22:01:36 +01:00
• edfd87c188 support for OSX & residue selection on mmcif pschmidtke 2021-11-09 21:10:03 +01:00
• 5e3b4f31dc adding new dockerfile pschmidtke 2021-11-04 07:47:56 +01:00
• 8bcf81635e adding dockerfile for debian-slim distrib pschmidtke 2021-11-03 18:31:49 +01:00
• 38a1c49440 Update README.md 4.0.0 Peter Schmidtke 2021-02-02 21:47:44 +01:00
• efd7b0ebb7 Update README.md Peter Schmidtke 2021-02-02 21:46:03 +01:00
• 0a84309db4 Merge pull request #59 from Discngine/mmcif Peter Schmidtke 2021-02-02 21:44:54 +01:00
• 6e80f9203c Merge branch 'master' into mmcif mmcif pschmidtke 2021-02-02 21:43:55 +01:00
• e22d38054a adding missing doc in fparams pschmidtke 2021-02-02 21:42:35 +01:00
• 439da234a3 Merge pull request #55 from HTian1997/master Peter Schmidtke 2021-02-02 21:14:01 +01:00
• b68d547fd5 Merge pull request #53 from Discngine/mmcif Peter Schmidtke 2021-02-02 21:11:49 +01:00
• e57afc2bad working now? pschmidtke 2021-02-02 21:07:36 +01:00
• 9617bda214 missing asa header in descriptors pschmidtke 2021-02-02 20:59:37 +01:00
• 8e81c0c807 minor ui adjustments pschmidtke 2021-02-02 20:52:24 +01:00
• 7b500b4dd6 Update GETTINGSTARTED.md Hao Tian 2020-08-27 12:40:59 -05:00
• 879ad730a6 data files peptide ShorkarMael 2020-08-13 00:54:23 -07:00
• 209f93aa69 Update c-cpp.yml ShorkarMael 2020-07-31 09:13:18 +02:00
• c50e921077 Update c-cpp.yml ShorkarMael 2020-07-31 09:11:00 +02:00