Greg Landrum
a88c98c0e1
remove some duplicated code
2015-12-16 14:36:59 +01:00
Greg Landrum
ad87bc6c0c
Fixes #697
2015-12-14 15:44:11 +01:00
Greg Landrum
e5311fa7aa
Fixes #696
2015-12-11 05:58:28 +01:00
Greg Landrum
e08e0d16d8
first pass, using google style
2015-11-14 14:58:11 +01:00
Greg Landrum
5618819c64
merge #641
2015-11-14 05:03:24 +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
5f59333a56
Silences unused parameters
2015-10-18 14:02:29 -04:00
Brian Kelley
a146c3826a
Remove unused variables/functions and register keyword
2015-10-18 10:01:00 -04:00
Riccardo Vianello
7c346d7c2e
Code/RDBoost/Exceptions.h moved to Code/RDGeneral
2015-03-16 22:31:48 +01:00
Greg Landrum
ab1f936425
Fixes #256
2014-05-05 05:44:36 +02:00
Greg Landrum
64366007e1
more C++ style cleanups
2014-01-01 17:16:25 +01:00
ptosco
ec8eb5a1bf
- Changed all occurrences of RDKit::PI into M_PI
...
- added #ifdef M_PI (...) #endif in all relevant places
- made length() and sqLength() method consistent
with respect to usage of pow(x, 2) vs x*x in
Code/Geometry/point.h
- removed gzip-related boost.iostreams dependency and
replaced with portable "cmake -E tar xzf" command
in Code/ForceField/MMFF/CMakeLists.txt
2013-09-20 17:45:41 +02:00
Greg Landrum
4adb4d9889
Fixes #55
2013-07-02 05:23:56 +02:00
Greg Landrum
37e9a09b77
fix and tests issue 3238580
2011-03-30 02:33:18 +00:00
Greg Landrum
f3fbef45c5
update copyright statements
2010-09-26 17:04:37 +00:00
Greg Landrum
3e0d9a75d0
fix and test sf.net issue 3019283
2010-06-22 05:08:00 +00:00
Greg Landrum
0ff026f1e3
fix a silly mistake in the test for issue 2835784; trap a geometry problem
2009-10-17 06:37:27 +00:00
Greg Landrum
e1c1205fcf
silly typo fixed
2009-10-10 08:48:33 +00:00
Greg Landrum
16735a00d4
another pass at eliminating/reducing the number of trans amides generated
2009-10-02 06:48:52 +00:00
Greg Landrum
74d4dba964
fix and test sf.net issue 2835784;
...
this should make embedded geometries of fused rings (and around rings)
much better
2009-10-02 04:58:50 +00:00
Greg Landrum
96adbc11ea
remove the deprecated assign{Atom,Bond}ChiralCodes functions
2009-08-02 15:33:08 +00:00
Greg Landrum
02bcdcaaa3
further robustification in the face of bad parameters
2009-04-13 15:10:47 +00:00
Greg Landrum
ac6fc48f37
partial fix for issue 2757824; more testing required
2009-04-13 11:53:51 +00:00
Greg Landrum
e05580e495
This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties
...
instead of using the property map interface.
A nice side-effect is that the wart of having to use property maps to loop over bonds or atom neighbors
is now gone.
This potentially breaks lots of client C++ code.
2009-02-11 20:19:25 +00:00
Greg Landrum
ff0d557274
fix and test sf.net issue 2091864
2008-09-23 09:46:58 +00:00
Greg Landrum
a3e6cb057e
this is a mass of cleanup stuff; mostly line endings
2008-07-07 13:21:24 +00:00
Greg Landrum
e8f3536845
remove a bunch of compiler warnings
2008-05-26 20:05:57 +00:00
Greg Landrum
1d40302dcb
This builds and tests correctly with msvc8. Linux and msvc7 tests are still required.
...
The primary changes consist of cleaning up edge cases that lead to memory errors (under VC8 with debugging turned out)
2008-02-16 05:25:53 +00:00
Greg Landrum
5d03333c22
setup svn keywords (should have done this before import... grn)
2006-05-06 22:54:39 +00:00
Greg Landrum
75a79b6327
initial import
2006-05-06 22:20:08 +00:00
