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
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
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
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
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
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
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
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
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
Greg Landrum
642b03f7fb
this could be a new record for convincing myself that I'm wrong...
2007-07-14 05:25:35 +00:00
Greg Landrum
8aef018f92
I'm pretty sure we need to incref the tuple we return.
2007-07-14 05:22:05 +00:00
Greg Landrum
cf728dbc7c
primarily project file changes to make things work
...
with python 2.5
Also includes a slackening of the tolerance for a distgeomhelpers test.
2007-01-15 20:30:01 +00:00
Santosh Putta
b9f0a78e05
All typedefs based on points move to point.h - depencies updated here
2006-10-19 23:28:39 +00:00
Greg Landrum
8a19c38e21
- Get windows debug builds working
...
- Remove requirement that boost be in $RDBASE/External on windows (the BOOSTHOME environment variable is now required)
- fix dependencies
This builds on windows in debug mode now and most tests pass. There's a problem with PySVD in debug mode and for some reason the rdAlignments wrapper test fails; but these don't seem super important.
https://sourceforge.net/tracker/index.php?func=detail&aid=1485703&group_id=160139&atid=814650
2006-05-11 00:42:39 +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
