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47 Commits

Author SHA1 Message Date
Ric
880a8e5725 Reformat Python code for 2023.03 release (#6294) 
* run yapf

* run isort

---------

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
 2023-04-28 06:53:56 +02:00
David Cosgrove
f9932ffbda Add info about mergeHs to README. (#5910) 
Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
 2023-01-03 05:47:01 +00:00
John Mayfield
da60d20aca Patch/pains updates (#2272) 
* Correct typo in thiophene_E pattern, !H0,!H1 is "always true" should be !H0!H1

* Errors in ring closure translation from original SLN.

* Make queries agnostic to aromaticity model.

* Redundant recursive SMARTS

* More queries that benefit from optional aromaticity.

* Update the (.in) files from previous commit.

* Update thiaz_ene_A inline with CSV file.
 2019-03-18 13:42:31 -04:00
Greg Landrum
24f1737839 Remove a bunch of Python2-related warts (#2315) 
* remove all of the "from __future__" imports

* remove the first batch of rdkit.six imports/uses

* next step of rdkit.six removal

* removing xrange, range, and some maps

* next round of removals

* next round of cleanups

* fix inchi test

* last bits of "from rdkit.six" are gone

* and the last of the six stuff is gone

* strange importlib problem
 2019-03-06 20:43:49 -05:00
gedeck
e9af48ffd7 Issue1071/yapf (#1078) 
* Issue #1071: add yapf configuration file

* yapf formatting of Code directory

* yapf formatting of Contrib directory

* yapf formatting of Data directory

* yapf formatting of Docs directory

* yapf formatting of External directory

* yapf formatting of Projects directory

* yapf formatting of Regress directory

* yapf formatting of Scripts directory

* yapf formatting of Web directory

* yapf formatting of rdkit directory
 2016-09-23 04:58:46 +02:00
Greg Landrum
35a99ac0c5 typo 2015-09-21 18:01:51 +02:00
Greg Landrum
e2487ffe79 update a PAINS based on input from Simon Saubern 2015-08-26 04:59:52 +02:00
Greg Landrum
9f4e543f9c add some tests 2015-08-06 13:36:42 +02:00
Greg Landrum
e52ae4902d update the docs a bit 2015-08-06 13:36:34 +02:00
Greg Landrum
e916171537 fix a few more SMARTS based on the pubchem tests 2015-08-06 13:13:57 +02:00
Greg Landrum
bae063d050 lost a quotation mark somewhere along the way 2015-08-06 13:13:32 +02:00
Greg Landrum
3af4039127 update another PAINS 2015-08-04 13:26:48 +02:00
Greg Landrum
b4151e421c update another PAINS 2015-08-04 13:24:55 +02:00
Greg Landrum
bf74c50716 update another PAINS 2015-08-04 10:10:53 +02:00
Greg Landrum
4cbafab058 update another PAINS 2015-08-04 10:09:36 +02:00
Greg Landrum
6f27bce9e6 update another PAINS 2015-08-04 10:07:59 +02:00
Greg Landrum
3de6700171 update another PAINS 2015-08-04 10:06:03 +02:00
Greg Landrum
75abf1153e update another PAINS 2015-08-04 10:02:54 +02:00
Greg Landrum
f4d59d4b5c update another PAINS 2015-08-04 10:00:20 +02:00
Greg Landrum
2ab9c3ceb0 update another PAINS 2015-08-04 09:59:31 +02:00
Greg Landrum
a3cb636fcd update another PAINS 2015-08-04 09:54:35 +02:00
Greg Landrum
adc95dc691 update another PAINS 2015-08-04 09:52:03 +02:00
Greg Landrum
e886fcf622 update another PAINS 2015-08-04 09:50:30 +02:00
Greg Landrum
4d75269e91 update another PAINS 2015-08-04 09:48:42 +02:00
Greg Landrum
13d8d037c4 update another PAINS 2015-08-04 09:46:47 +02:00
Greg Landrum
d242ad63b0 update another PAINS 2015-08-04 09:44:40 +02:00
Greg Landrum
c722a2b0bb update another PAINS 2015-08-04 09:41:44 +02:00
Greg Landrum
b11f2e47a0 update another PAINS 2015-08-04 09:39:21 +02:00
Greg Landrum
624ea90b9e update another PAINS 2015-08-04 09:25:13 +02:00
Greg Landrum
584eb76e42 update another PAINS 2015-08-04 09:11:12 +02:00
Greg Landrum
671413027f update another PAINS 2015-08-03 17:21:16 +02:00
Greg Landrum
47c5095e29 update another PAINS 2015-08-03 17:17:08 +02:00
Greg Landrum
0ea53c6283 update another PAINS 2015-08-03 17:10:33 +02:00
Greg Landrum
16e9b3cbef update another PAINS 2015-08-03 16:54:38 +02:00
Greg Landrum
40374393f2 update another PAINS 2015-08-03 16:44:44 +02:00
Greg Landrum
3daf634b40 update another PAINS 2015-08-03 16:43:05 +02:00
Greg Landrum
74827cdc62 update another PAINS 2015-08-03 15:03:16 +02:00
Greg Landrum
78a51ab6f4 update another PAINS 2015-08-03 15:01:46 +02:00
Greg Landrum
c99c2765b9 update another PAINS 2015-08-03 14:57:58 +02:00
Greg Landrum
a0ee9b6c76 update another PAINS 2015-08-03 14:56:09 +02:00
Greg Landrum
af39356dad update another PAINS 2015-08-03 14:54:14 +02:00
Greg Landrum
1044ba5326 update another PAINS 2015-08-03 14:50:14 +02:00
Greg Landrum
e1df480a71 SLN H-merge 2015-08-03 12:27:22 +02:00
Greg Landrum
6fc97f3416 SLN H-merge 2015-08-03 12:26:11 +02:00
Greg Landrum
fa65fb9ce1 replace recursive H queries with single atoms queries 
replace a couple examples were an H-atom query appears in an OR query
 2015-07-27 10:17:04 +02:00
Greg Landrum
0a9444feef added 2015-07-27 10:11:17 +02:00
Greg Landrum
548adfa058 initial add of the PAINS filters 2015-07-27 10:10:36 +02:00