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250 Commits

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Author SHA1 Message Date
Peter Schmidtke
efd7b0ebb7 Update README.md 2021-02-02 21:46:03 +01:00
Peter Schmidtke
0a84309db4 Merge pull request #59 from Discngine/mmcif 
Documentation stuff missing
 2021-02-02 21:44:54 +01:00
pschmidtke
6e80f9203c Merge branch 'master' into mmcif 2021-02-02 21:43:55 +01:00
pschmidtke
e22d38054a adding missing doc in fparams 2021-02-02 21:42:35 +01:00
Peter Schmidtke
439da234a3 Merge pull request #55 from HTian1997/master 
Update GETTINGSTARTED.md
 2021-02-02 21:14:01 +01:00
Peter Schmidtke
b68d547fd5 Merge pull request #53 from Discngine/mmcif 
Enabling Mmcif support in fpocket
 2021-02-02 21:11:49 +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
pschmidtke
8e81c0c807 minor ui adjustments 2021-02-02 20:52:24 +01:00
Hao Tian
7b500b4dd6 Update GETTINGSTARTED.md 2020-08-27 12:40:59 -05:00
ShorkarMael
209f93aa69 Update c-cpp.yml 
working version for pytest
 2020-07-31 09:13:18 +02:00
ShorkarMael
c50e921077 Update c-cpp.yml 
test
 2020-07-31 09:11:00 +02:00
ShorkarMael
a2c1745242 Update c-cpp.yml 
test
 2020-07-31 09:00:40 +02:00
ShorkarMael
877014bd60 Update c-cpp.yml 2020-07-31 08:54:03 +02:00
ShorkarMael
9d11cbb2fb Update c-cpp.yml 
test
 2020-07-31 08:42:50 +02:00
ShorkarMael
296fb4789c Update c-cpp.yml 
test
 2020-07-31 00:35:03 +02:00
ShorkarMael
e89a312df2 Update c-cpp.yml 
python version
 2020-07-31 00:28:00 +02:00
ShorkarMael
0d1a74253c Update c-cpp.yml 
test
 2020-07-31 00:21:43 +02:00
ShorkarMael
f4208748ed Update c-cpp.yml 
test
 2020-07-31 00:19:04 +02:00
ShorkarMael
b91c92d5b4 Update c-cpp.yml 
test
 2020-07-31 00:11:04 +02:00
ShorkarMael
e191b547dc Update c-cpp.yml 
test
 2020-07-31 00:05:44 +02:00
ShorkarMael
73ce917ea0 Update c-cpp.yml 
test
 2020-07-30 23:57:19 +02:00
ShorkarMael
10fd5e5cef Update c-cpp.yml 
v2
 2020-07-30 23:52:22 +02:00
ShorkarMael
b715bec165 Update c-cpp.yml 
test
 2020-07-30 23:51:17 +02:00
ShorkarMael
2a1702fceb Update c-cpp.yml 
test
 2020-07-30 22:20:37 +02:00
ShorkarMael
28031f4cf8 Update c-cpp.yml 
1
 2020-07-30 21:11:20 +02:00
ShorkarMael
84af7678e1 Update c-cpp.yml 
pytest
 2020-07-30 21:02:10 +02:00
ShorkarMael
f58b5ffa43 Update c-cpp.yml 
test
 2020-07-30 20:53:11 +02:00
ShorkarMael
1f01eefe25 Update c-cpp.yml 
test
 2020-07-30 20:49:07 +02:00
ShorkarMael
17d63260d5 Update c-cpp.yml 
Rmv init
 2020-07-30 20:02:26 +02:00
ShorkarMael
1572782a39 Update c-cpp.yml 
source
 2020-07-30 19:51:30 +02:00
ShorkarMael
888a6eee19 Update c-cpp.yml 
test
 2020-07-30 19:46:35 +02:00
ShorkarMael
76d21c256b Update c-cpp.yml 
init
 2020-07-30 19:40:31 +02:00
ShorkarMael
fad1337ad5 Update c-cpp.yml 
init
 2020-07-30 19:37:20 +02:00
ShorkarMael
fce9c66825 Update c-cpp.yml 
source
 2020-07-30 19:31:32 +02:00
ShorkarMael
cffeb8f14d Update c-cpp.yml 
conda setup
 2020-07-30 19:26:34 +02:00
ShorkarMael
3363536b08 Update c-cpp.yml 
test
 2020-07-30 19:23:28 +02:00
ShorkarMael
267e63050c Update c-cpp.yml 
test
 2020-07-30 19:18:41 +02:00
ShorkarMael
620f3431c6 Update c-cpp.yml 
test
 2020-07-30 19:09:35 +02:00
ShorkarMael
74471a1123 Update c-cpp.yml 
conda changes
 2020-07-30 19:03:18 +02:00
ShorkarMael
927c988b09 Merge branch 'mmcif' of https://github.com/Discngine/fpocket into mmcif 2020-07-30 08:36:22 -07:00
ShorkarMael
0a92618189 bug fixes for writing 2020-07-30 08:36:06 -07:00
pschmidtke
06e8ee4ab0 update osx version 2020-07-30 11:37:08 +02:00
pschmidtke
9a7a1d321c shared library update OSX86_64 2020-07-30 11:34:06 +02:00
pschmidtke
f31205a0b8 correct corrupted makefile 2020-07-30 11:29:25 +02:00
Peter Schmidtke
ff35953eb5 Update makefile 
enabling proper make fpocket
 2020-07-30 11:24:05 +02:00
ShorkarMael
1565cc0701 Merge branch 'mmcif' of https://github.com/Discngine/fpocket into mmcif 2020-07-30 02:15:36 -07:00
ShorkarMael
653472798e writepocket.h upadate 2020-07-30 02:15:31 -07:00
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