Greg Landrum
f5cf3322fe
code cleanup: removing compiler warnings
2014-05-08 06:06:07 +02:00
Greg Landrum
60a68669da
remove more clang warnings
2013-12-02 04:46:46 +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
ab12207777
Fixes #78
...
This does not address the non-canonical rendering piece -- that will
be considerably more work -- but it does take care of the
epoxides being rendered inside the ring.
2013-08-15 05:52:34 +02:00
Greg Landrum
695ce7de2c
fix some depictor cases; make testing a bit smarter
2012-07-02 09:47:45 +00:00
Greg Landrum
3b3d44db16
remove exe property from source files
2011-01-13 04:22:56 +00:00
Greg Landrum
681a30bd61
provisional fix for issue 3135833
2010-12-12 12:05:59 +00:00
Greg Landrum
981840980a
fix and test bug 3122141
2010-11-29 11:24:20 +00:00
Greg Landrum
f3fbef45c5
update copyright statements
2010-09-26 17:04:37 +00:00
Greg Landrum
6c2a126f0a
fix and test issue 2995724
2010-05-03 05:39:24 +00:00
Greg Landrum
d54a343066
fix issue 2822883
2009-07-17 04:13:01 +00:00
Greg Landrum
dec22b5cfd
fix and test sf.net issue 2821647
2009-07-16 05:56:17 +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
7043949308
fix and test issue 2303566
2008-11-17 06:51:15 +00:00
Greg Landrum
753099aacb
Fix and test sf.net issue 2219400
...
This includes a change to the behavior of MolOps::getShortestPaths()
2008-11-03 20:11:42 +00:00
Greg Landrum
5088d7fcb4
fix and test issue 2091304
2008-09-23 11:42:36 +00:00
Greg Landrum
e8f3536845
remove a bunch of compiler warnings
2008-05-26 20:05:57 +00:00
Greg Landrum
e201ba2b9e
code cleanups
2008-02-19 07:25:39 +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
3c57caabfb
partially tested fix for sf.net bug 1894348
2008-02-15 16:13:12 +00:00
Greg Landrum
1ff93384bb
fix a susceptibility to round-off error
2007-10-23 05:51:37 +00:00
Santosh Putta
5cf8958732
Functionality to sample rotatable bonds and bond flips at degree 4 nodes to either spread the drawing more or mimic a specified distance matrix
2007-03-13 02:46:15 +00:00
Santosh Putta
6473f5fb97
All typedefs based on points move to point.h - depencies updated here
2006-10-19 23:29:08 +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
