gedeck
e9af48ffd7
Issue1071/yapf ( #1078 )
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* 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
sriniker
7943b8c79d
Improved planarity for ETKDG ( #967 )
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* enforce planarity
* increase the force constant for the impropers
* force constant adapted
* reduced tolerance for planarity and force constants changed for some torsions
* tolerance for planarity increased a bit again
* cerr outputs removed
* planarity tolerance increased
* boost log added in planarity check
2016-06-29 05:00:30 +02:00
Greg Landrum
b9ba12f8f9
Remove extra calls to python::register_exception_translator
2016-03-01 06:36:54 +01:00
Greg Landrum
e5311fa7aa
Fixes #696
2015-12-11 05:58:28 +01:00
Greg Landrum
79e1f8b1fa
compiles without numpy warnings, all tests pass on ubuntu 15.04 with numpy 1.10
2015-11-28 06:49:34 +01:00
Greg Landrum
e08e0d16d8
first pass, using google style
2015-11-14 14:58:11 +01:00
Greg Landrum
2a75463959
get rid of some more warnings
2015-11-14 09:21:05 +01:00
Greg Landrum
5618819c64
merge #641
2015-11-14 05:03:24 +01:00
Paolo Tosco
517de5b5d8
- Fixed a few glitches which caused the build to fail on Windows
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- added a few tests for ResonanceMolSupplier
2015-10-24 01:18:10 +01:00
Sereina
26ab552232
fixes based on code review
2015-10-21 14:51:53 +02:00
Sereina
ac7ef34f05
ETKDG implementation
2015-10-20 13:51:43 +02:00
Brian Kelley
fb84c9f0b7
Switches to URANGE_CHECK when appropriate
2015-10-18 21:14:02 -04:00
Brian Kelley
403a3d6b7c
Suppresses Boost warnings
2015-10-18 13:41:03 -04:00
Greg Landrum
79518c9a6f
Fixes #568
2015-08-17 04:24:58 +02:00
Greg Landrum
07078af4ca
support copying ForceField objects
2015-03-11 03:06:32 +01:00
Greg Landrum
f33f5bf92d
changes to better support numpy 1.9;
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from Peter Gedeck
2015-01-06 08:24:11 +01:00
Riccardo Vianello
fb5c53b45f
remove dependency from numpy's oldnumeric
2014-09-15 23:29:42 +02:00
Riccardo Vianello
3358ec5925
initial set of changes introducing python3 support
2014-06-17 18:26:41 +02:00
Greg Landrum
e71c0a2d2d
Fixes #167
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I am not completely comfortable with the fact that one reference energy in testDistGeom.py
had to be changed. This is worth looking into some more
2013-11-27 07:26:05 +01:00
Greg Landrum
4adb4d9889
Fixes #55
2013-07-02 05:23:56 +02:00
Greg Landrum
43dc95bfea
fix issue 3528136
2012-05-20 08:54:08 +00:00
Greg Landrum
b993f89afe
remove the bjam-based build system
2010-09-27 03:54:07 +00:00
Greg Landrum
f3fbef45c5
update copyright statements
2010-09-26 17:04:37 +00:00
Greg Landrum
cb6cdb99b3
merge in a set of changes from Riccardo V. to install .h files as well;
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this needs more testing.
2010-09-04 14:07:22 +00:00
Greg Landrum
ea910aab19
minor cleanup action
2010-04-19 07:47:48 +00:00
Greg Landrum
ec192d981e
changes to robustify (and somewhat speed up) the optimizer. These will change results
2010-02-28 13:11:34 +00:00
Greg Landrum
9727cffa61
make python wrappers and tests optional
2010-01-22 11:22:58 +00:00
Greg Landrum
c346a41951
get the tests working on windows.
2010-01-19 06:34:58 +00:00
Greg Landrum
53485592ca
builds on windows with visual studio; need to pass back to linux now
2009-10-01 13:35:48 +00:00
Greg Landrum
76297b0fff
builds and passes tests on linux
2009-09-28 11:02:18 +00:00
Greg Landrum
1449a7657c
get the embedding more robust in crowded chiral molecules
2009-04-20 16:37:59 +00:00
Greg Landrum
f0b288cfed
big changes again (repeat the 979, 980 disaster on the correct branch)
2009-02-04 20:13:44 +00:00
Greg Landrum
8bf7a4c187
now all tests pass here as well
2009-02-03 05:26:10 +00:00
Greg Landrum
8f5f6184fb
merge revs 877:893 from mingw branch back onto trunk. This builds and passes tests on mingw
2008-11-24 16:43:37 +00:00
Greg Landrum
8b321cc5b4
fix 2318431: deprecation warnings from numpy
2008-11-21 05:55:08 +00:00
Greg Landrum
2580fbaaa2
this is probably a ways from done, but now at least we can run bjam under mingw without it immediately erroring out
2008-11-15 17:14:13 +00:00
Greg Landrum
21bb475b61
further jamfile mods for macosx
2008-10-19 05:36:09 +00:00
Greg Landrum
89a34d1a39
get this building on Darwin; NOTE: this may not work on win or linux yet
2008-09-03 19:24:35 +00:00
Greg Landrum
ac5a7d72c7
these are no longer needed
2008-07-07 06:36:34 +00:00
Greg Landrum
c9eb4e91e1
merge revs 736:741 from branch http://rdkit.svn.sourceforge.net/svnroot/rdkit/branches/NumPyPort_27June2008
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This removes the numeric python dependency and switches to relying on numpy.
current status of tests from branch: pass on lin32 and 64 and win32.
2008-07-05 07:42:38 +00:00
Greg Landrum
c1c356fa30
reflect changes in eigenvects code
2008-06-26 05:50:02 +00:00
Greg Landrum
05f390fe6d
rename EmbedObject.h -> ChiralSet.h and clean it up a bit
2008-05-18 05:14:40 +00:00
Greg Landrum
a643a9913a
dos2unix and untabify... sigh
2008-05-18 05:06:57 +00:00
Greg Landrum
8424d36830
get things building on windows.
2008-04-08 18:24:56 +00:00
Greg Landrum
d3aea154ef
switch everything over to dynamic linking in order to try and solve
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the horrible cross-library exception handling mess on linux. This may well break things on windows, which
might want these things static. Regardless, even as it is, this should be considered experimental
2008-04-08 10:24:57 +00:00
Greg Landrum
26a4124ad9
remove files for old build system
2008-02-20 17:06:59 +00:00
Greg Landrum
64d21b0e6a
properly support FF dimensions other than 3
2008-01-04 07:22:27 +00:00
Greg Landrum
0e456c8afa
DistGeom/ and
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GraphMol/DistGeomHelpers/:
Support generating random initial coordinates of atoms as an alternative to embedding. This has so far only been tested on windows (all tests pass) and it needs to be optimized (particularly force field parameters).
Other changes here are primarily cosmetic code cleanups.
2007-12-29 06:16:39 +00:00
Greg Landrum
430a83bd96
merge in the jamfiles from the bjam branch;
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various and sundry minor code cleanups;
this probably does not yet build on windows... that is next
2007-11-23 15:55:30 +00:00
Greg Landrum
47d47a49d3
remove vestiges of old windows build system
2007-07-31 17:09:53 +00:00
