Greg Landrum
d16438e009
Merge remote-tracking branch 'origin/master' into python3-support
2014-07-13 05:38:52 +02:00
Greg Landrum
9bf13137cf
add explicit import of <algorithm> to resolve build problem on VS2013
2014-06-28 15:11:14 +02:00
Riccardo Vianello
3358ec5925
initial set of changes introducing python3 support
2014-06-17 18:26:41 +02:00
Greg Landrum
f5cf3322fe
code cleanup: removing compiler warnings
2014-05-08 06:06:07 +02:00
Greg Landrum
9f4471f872
more on #204
...
A few other cleanups
2014-02-06 06:43:28 +01:00
Greg Landrum
6736192f7e
a couple of small vector modifications
2013-10-08 13:38:47 +02:00
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
Sereina Riniker
e535e97d06
c++ implementation of USR descriptor added
2013-08-20 17:33:28 +02:00
Greg Landrum
a3242e5c24
get the code building with boost 1.53: remove bogus initializer for a boost::shared_array
2013-02-06 04:25:54 +00:00
Greg Landrum
c48045c909
efficiency
2013-01-11 04:01:21 +00:00
Greg Landrum
80667746d3
suggestion from David Cosgrove to remove some compiler warnings
2012-08-14 03:40:58 +00:00
Greg Landrum
d00ee0825d
another update
2012-02-25 16:27:54 +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;
...
this needs more testing.
2010-09-04 14:07:22 +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
e1a55230d9
remove lapack stuff from cmake build system
2009-11-01 11:01:24 +00:00
Greg Landrum
7f0c2c05fc
remove lapack from the jamfiles
2009-10-31 06:09:20 +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
6caabd787e
move these changes over to the windows side and try again there
2009-10-01 08:24:43 +00:00
Greg Landrum
1ec5a0a039
builds on darwin; all tests except testGrid pass
2009-09-28 14:07:28 +00:00
Greg Landrum
76297b0fff
builds and passes tests on linux
2009-09-28 11:02:18 +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
4d2132c120
merge in changes from uBLAS_8July2008 branch revs 747:760
...
This switches the rdkit default from using lapack++ to using boost.bindings
2008-09-27 06:59:17 +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
a8ea9cba40
Clean up includes so that this might build with the gcc 4.3 series.
...
This still needs to be tested on win.
2008-08-05 19:48:21 +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
ac5a7d72c7
these are no longer needed
2008-07-07 06:36:34 +00:00
Greg Landrum
d7af676674
forgot to check this in so that the win build works correctly
2008-07-07 05:07:32 +00:00
Greg Landrum
c9eb4e91e1
merge revs 736:741 from branch http://rdkit.svn.sourceforge.net/svnroot/rdkit/branches/NumPyPort_27June2008
...
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
0ec164641a
make the eigenvectors optional
2008-06-26 05:49:35 +00:00
Greg Landrum
59929b1993
minor cleanup
2008-05-18 07:29:50 +00:00
Greg Landrum
1810d4ba18
remove some old references to lapack++; cleanup the subgraph utils code a bit
2008-04-24 07:17:44 +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
...
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
5bb77b1b45
dos2unix
2008-02-22 17:56:40 +00:00
Greg Landrum
cf53bec351
fix sf.net issue 1899787: core leak in getAlignmentTransform
2008-02-22 17:56:21 +00:00
Greg Landrum
26a4124ad9
remove files for old build system
2008-02-20 17:06:59 +00:00
Greg Landrum
056014ef91
get this back to compiling under vc7.1
2008-02-14 20:37:03 +00:00
Greg Landrum
ca0fe086de
Remove some compiler warnings and problems found with msvc-8
2008-02-14 06:44:17 +00:00
Greg Landrum
d27745cb22
Refactor to use unsigned's where appropropriate
2008-01-03 14:47:38 +00:00
Greg Landrum
430a83bd96
merge in the jamfiles from the bjam branch;
...
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
