fpocket

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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

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3.1

3.1.1

3.1.2

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3.1.4.1

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4.0.0

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4.1

4.1.1

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4.2.3

a2c1745242 Update c-cpp.yml ShorkarMael 2020-07-31 09:00:40 +02:00
877014bd60 Update c-cpp.yml ShorkarMael 2020-07-31 08:54:03 +02:00
9d11cbb2fb Update c-cpp.yml ShorkarMael 2020-07-31 08:42:50 +02:00
296fb4789c Update c-cpp.yml ShorkarMael 2020-07-31 00:35:03 +02:00
e89a312df2 Update c-cpp.yml ShorkarMael 2020-07-31 00:28:00 +02:00
0d1a74253c Update c-cpp.yml ShorkarMael 2020-07-31 00:21:43 +02:00
f4208748ed Update c-cpp.yml ShorkarMael 2020-07-31 00:19:04 +02:00
b91c92d5b4 Update c-cpp.yml ShorkarMael 2020-07-31 00:11:04 +02:00
e191b547dc Update c-cpp.yml ShorkarMael 2020-07-31 00:05:44 +02:00
73ce917ea0 Update c-cpp.yml ShorkarMael 2020-07-30 23:57:19 +02:00
10fd5e5cef Update c-cpp.yml ShorkarMael 2020-07-30 23:52:22 +02:00
b715bec165 Update c-cpp.yml ShorkarMael 2020-07-30 23:51:17 +02:00
2a1702fceb Update c-cpp.yml ShorkarMael 2020-07-30 22:20:37 +02:00
28031f4cf8 Update c-cpp.yml ShorkarMael 2020-07-30 21:11:20 +02:00
84af7678e1 Update c-cpp.yml ShorkarMael 2020-07-30 21:02:10 +02:00
f58b5ffa43 Update c-cpp.yml ShorkarMael 2020-07-30 20:53:11 +02:00
1f01eefe25 Update c-cpp.yml ShorkarMael 2020-07-30 20:49:07 +02:00
17d63260d5 Update c-cpp.yml ShorkarMael 2020-07-30 20:02:26 +02:00
1572782a39 Update c-cpp.yml ShorkarMael 2020-07-30 19:51:30 +02:00
888a6eee19 Update c-cpp.yml ShorkarMael 2020-07-30 19:46:35 +02:00
76d21c256b Update c-cpp.yml ShorkarMael 2020-07-30 19:40:31 +02:00
fad1337ad5 Update c-cpp.yml ShorkarMael 2020-07-30 19:37:20 +02:00
fce9c66825 Update c-cpp.yml ShorkarMael 2020-07-30 19:31:32 +02:00
cffeb8f14d Update c-cpp.yml ShorkarMael 2020-07-30 19:26:34 +02:00
3363536b08 Update c-cpp.yml ShorkarMael 2020-07-30 19:23:28 +02:00
267e63050c Update c-cpp.yml ShorkarMael 2020-07-30 19:18:41 +02:00
620f3431c6 Update c-cpp.yml ShorkarMael 2020-07-30 19:09:35 +02:00
74471a1123 Update c-cpp.yml ShorkarMael 2020-07-30 19:03:18 +02:00
927c988b09 Merge branch 'mmcif' of https://github.com/Discngine/fpocket into mmcif ShorkarMael 2020-07-30 08:36:22 -07:00
0a92618189 bug fixes for writing ShorkarMael 2020-07-30 08:36:06 -07:00
06e8ee4ab0 update osx version pschmidtke 2020-07-30 11:37:08 +02:00
9a7a1d321c shared library update OSX86_64 pschmidtke 2020-07-30 11:34:06 +02:00
f31205a0b8 correct corrupted makefile pschmidtke 2020-07-30 11:29:25 +02:00
ff35953eb5 Update makefile Peter Schmidtke 2020-07-30 11:24:05 +02:00
1565cc0701 Merge branch 'mmcif' of https://github.com/Discngine/fpocket into mmcif ShorkarMael 2020-07-30 02:15:36 -07:00
653472798e writepocket.h upadate ShorkarMael 2020-07-30 02:15:31 -07:00
bbb138378e Merge branch 'master' into mmcif ShorkarMael 2020-07-29 23:16:44 +02:00
0e15bc672d added a test for multiple chains as ligand ShorkarMael 2020-07-29 13:43:09 -07:00
521f6a2701 added mmcif doc and multiple chains as ligand ShorkarMael 2020-07-29 10:15:23 -07:00
faf35bb9c0 added long chain args and update log ShorkarMael 2020-07-23 17:18:41 -07:00
98fdedb1c5 tests for mmcif added ShorkarMael 2020-07-23 09:14:33 -07:00
e635a3e359 PYMOL and VMD reading special ShorkarMael 2020-07-23 02:07:48 -07:00
70917d144b documentation on writing params ShorkarMael 2020-07-22 09:25:31 -07:00
5b177bc7bd write mode selection ShorkarMael 2020-07-22 09:14:26 -07:00
01b2099469 writing mmcif fonctionnal and separate pockets ShorkarMael 2020-07-22 05:16:21 -07:00
ae1f26089c insertion code reading ShorkarMael 2020-07-17 05:01:36 -07:00
fca9e379c5 longer chain names ShorkarMael 2020-07-17 01:18:55 -07:00
3ef844937b take into account 2 letters chain names ShorkarMael 2020-07-16 11:31:45 -07:00
6b87b664ab show info ShorkarMael 2020-07-16 02:28:30 -07:00
81618554df updated pdbxplugin ShorkarMael 2020-07-16 02:12:02 -07:00
78a6e541fb added missing sample ShorkarMael 2020-07-15 06:42:38 -07:00
4287ca1a27 added file format detection in main ShorkarMael 2020-07-15 06:36:21 -07:00
d0e25956ab fatal error fixed ShorkarMael 2020-07-13 09:01:34 -07:00
62d1a12438 mmcif_reading works but outputs fatal error ShorkarMael 2020-07-13 07:58:46 -07:00
e82a452044 molfile_plugin src modif ShorkarMael 2020-07-08 15:46:15 -07:00
de94aada19 Merge pull request #51 from Discngine/explicit-pocket Peter Schmidtke 2020-07-08 11:28:54 +02:00
858073a4e1 fixed typo and deleted mod 2POR explicit-pocket ShorkarMael 2020-07-05 11:53:26 -07:00
93772970c9 deleted the prints ShorkarMael 2020-07-03 17:44:01 -07:00
f0e7efa86d small changes ShorkarMael 2020-07-03 17:03:16 -07:00
642bc8f12b reading mmcif with read_mmcif.c ShorkarMael 2020-07-03 02:47:32 -07:00
e5b2d2d9af deleted useless print ShorkarMael 2020-06-25 09:27:06 -07:00
294b1a6e07 added doc ,tests and keep chains ShorkarMael 2020-06-25 09:21:45 -07:00
70de53b855 params added to desciption ShorkarMael 2020-06-25 01:38:16 -07:00
df613de93a chain as a ligand working (pytest included) ShorkarMael 2020-06-24 09:54:54 -07:00
7f0b864de2 del the chain chose as ligand ShorkarMael 2020-06-22 01:48:45 -07:00
370a8aa016 first release explicit chain as ligand ShorkarMael 2020-06-18 11:57:03 -07:00
a0eaccea0a Update c-cpp.yml Peter Schmidtke 2020-06-16 00:00:32 +02:00
3e96d21c37 Update c-cpp.yml Peter Schmidtke 2020-06-15 23:58:37 +02:00
e4c728043d Update c-cpp.yml Peter Schmidtke 2020-06-15 23:56:03 +02:00
fe4dd1c68f Update c-cpp.yml Peter Schmidtke 2020-06-15 23:50:03 +02:00
846465d8c3 adding pytest to github actions Peter Schmidtke 2020-06-15 23:48:38 +02:00
a5c7a69125 Update c-cpp.yml Peter Schmidtke 2020-06-15 23:45:08 +02:00
6e0d0330f3 install netcdf Peter Schmidtke 2020-06-15 23:43:38 +02:00
0f3bf034ff making only fpocket Peter Schmidtke 2020-06-15 23:37:15 +02:00
32aaabe217 integration of github actions Peter Schmidtke 2020-06-15 23:34:39 +02:00
5ae071daf4 adding git attributes pschmidtke 2020-06-15 23:27:22 +02:00
2bfc2a15a6 Merge pull request #46 from Discngine/testToDelete Peter Schmidtke 2020-06-15 23:20:50 +02:00
2b97e041f7 gitter badge update Peter Schmidtke 2020-06-15 15:49:32 +02:00
7766583153 Merge branch 'master' into testToDelete testToDelete ShorkarMael 2020-06-15 02:54:35 -07:00
ebcca8a0aa test in the same function ShorkarMael 2020-06-15 02:51:09 -07:00
7a334f524a added a test for long parameter drop chains ShorkarMael 2020-06-15 02:26:09 -07:00
546c99a41b fixed the long option for drop chains ShorkarMael 2020-06-15 02:12:51 -07:00
180e480a4b fixed the 0 pocket issue ShorkarMael 2020-06-14 14:13:44 -07:00
e22d9ae636 dropping deprecated maintainer from dockerfile pschmidtke 2020-06-14 13:28:54 +02:00
e2f4513ec8 Merge pull request #49 from Discngine/docker 3.1.4.2 Peter Schmidtke 2020-06-13 23:41:11 +02:00
ed7ff872e4 docker file and documentation update docker pschmidtke 2020-06-13 23:40:21 +02:00
db835c175b trigger build only on PR's on master Peter Schmidtke 2020-06-13 19:45:57 +02:00
64f94d710a correction on gitter badge placement Peter Schmidtke 2020-06-13 18:53:43 +02:00
2d4c972862 adding gitter badge Peter Schmidtke 2020-06-13 18:51:16 +02:00
bd700f5c2c adding explicit pocket to test cases pschmidtke 2020-06-13 18:27:10 +02:00
9b973a7470 Adding build status badges Peter Schmidtke 2020-06-13 18:11:50 +02:00
933f62c93d Update azure-pipelines.yml for Azure Pipelines Peter Schmidtke 2020-06-13 18:09:09 +02:00
fcbad192f1 Update azure-pipelines.yml for Azure Pipelines Peter Schmidtke 2020-06-13 18:06:03 +02:00
ca599f8be0 Update azure-pipelines.yml for Azure Pipelines Peter Schmidtke 2020-06-13 18:02:43 +02:00
3f9d19f2dd Update azure-pipelines.yml for Azure Pipelines Peter Schmidtke 2020-06-13 17:59:08 +02:00
18b6dd8144 Update azure-pipelines.yml for Azure Pipelines Peter Schmidtke 2020-06-13 17:53:56 +02:00
2531c98bb4 Update azure-pipelines.yml for Azure Pipelines Peter Schmidtke 2020-06-13 17:48:11 +02:00
65380b5ecd Update azure-pipelines.yml for Azure Pipelines Peter Schmidtke 2020-06-13 17:45:51 +02:00
246181b712 adding conda pytest to Pipeline Peter Schmidtke 2020-06-13 17:34:31 +02:00
e1ad76a8a7 installing netcdf dependency Peter Schmidtke 2020-06-13 17:30:59 +02:00

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