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legacy/master
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86 Commits

Author SHA1 Message Date
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
1692914b6e Fixes #525 2015-10-28 06:01:46 +01:00
Greg Landrum
14558020c2 get the DbCLI tests working on windows 2015-10-26 07:25:11 +01:00
Paolo Tosco
076831aa31 - removed d_ceMapTmp and d_ceMap from ResonanceMolSupplier 
(they both were temporary data structures and there was
  no real reason for them to be there, especially in view
  of a possible code parallelization)
- converted most uint64_t to unsigned int since they weren't
  really necessary
- fixed a couple of compilation warnings
 2015-10-25 21:50:20 +00:00
Paolo Tosco
517de5b5d8 - Fixed a few glitches which caused the build to fail on Windows 
- added a few tests for ResonanceMolSupplier
 2015-10-24 01:18:10 +01:00
Paolo Tosco
72de596280 - implemented correct resonance structure sorting for degenerate cases 
- moved classes that do not need being exposed in Resonance.h to Resonance.cpp
- added the ALLOW_CHARGE_SEPARATION flag: now by default charge
  separation structures are not displayed if there's at least one
  structure with no charge separation
- TODO
  * add SWIG wrappers
  * add a few test tp resMolSupplierTest.cpp
 2015-10-23 18:41:53 +01:00
Paolo Tosco
6ccda75d77 - fixed a problem when selecting maxStructs = 0 2015-10-21 20:27:02 +01:00
Greg Landrum
ec62708484 fix NodeLib 2015-10-20 06:40:45 -04:00
Greg Landrum
9f0fb8f688 fix VLib (not yet NodeLib) 2015-10-20 05:00:54 -04:00
Greg Landrum
6e65e2c46c get Dbase tests running 2015-10-20 04:39:40 -04:00
Greg Landrum
b8eef71598 get the DataStructs tests running 2015-10-20 04:36:06 -04:00
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
0a16b3ad32 Merge branch 'master' into Sheridan_fps 2015-08-22 17:49:24 +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