Greg Landrum
7a9cca2299
get this building on the mac
2014-09-18 08:08:08 +02:00
Greg Landrum
9012272794
Fixes #327
2014-09-16 05:55:43 +02:00
Riccardo Vianello
609009b1ec
additional changes related to pickling.
...
- fixed dependency from ordering of dict keys in a doctest
- replaced import of cPickle from the python2 lib w/ rdkit.six.moves.cPickle
- fixed a few more tests
- support pickle load/loads kw arguments with a portable interface
2014-07-06 09:13:38 +02:00
Riccardo Vianello
3358ec5925
initial set of changes introducing python3 support
2014-06-17 18:26:41 +02:00
Greg Landrum
6bb981c4e2
Fixes #37
2014-05-01 07:16:03 +02:00
Greg Landrum
334aada835
merge
2014-03-28 04:56:21 -04:00
Greg Landrum
9f4471f872
more on #204
...
A few other cleanups
2014-02-06 06:43:28 +01:00
Greg Landrum
2114db0941
Fixes #204
...
This covers at least the specific instances from the bug report.
Still need to figure out a general way to identify these automatically
to make sure all are fixed.
2014-02-05 06:38:05 +01:00
Greg Landrum
800770a1df
fix github issue 18
2013-04-16 11:22:03 +00:00
Greg Landrum
c6de27e945
this passes all tests on big-endian debian systems.
...
note that in order to make it work, some lesser-used functionality (clustering and CMIM) had
to be disabled. This could be revisited in the future.
2012-07-27 04:22:04 +00:00
Greg Landrum
e566afff2f
merge in Riccardo Vianello's changes to make it easier to build c++ programs using the RDKit with cmake
2011-08-07 16:34:42 +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
4db8233db6
sync with trunk
2010-09-10 05:12:41 +00:00
Greg Landrum
052ec66542
cleanups:
...
remove x bit from headers and sources;
remove a couple empty files from Code/GraphMol
2010-09-08 04:25:57 +00:00
Greg Landrum
c7acbcb1c5
fix argument parsing problem on snow leopard
2010-08-15 06:13:34 +00:00
Greg Landrum
7dcb56d868
merge in changes from Gianluca Sforna
2010-07-12 04:12:39 +00:00
Greg Landrum
20096c76a9
refactoring of the BitVect interface to make capitalization consistent
...
w/ the rest of the RDKit. i.e.: SetNumBits -> setNumBits
2010-05-30 15:15:46 +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
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
0edcaa0f0c
passes tests on 64bit linux
2008-10-27 10:04:34 +00:00
Greg Landrum
5352348aa3
all tests should now pass (at least on linux)
2008-10-27 08:29:09 +00:00
Greg Landrum
131e85e99a
fix some problems with variable quantization
2008-10-15 16:26:57 +00:00
Greg Landrum
dc362af94b
plug (at least partially) the leaks from sf.net issue 2152622
2008-10-08 05:05:49 +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
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
26a4124ad9
remove files for old build system
2008-02-20 17:06:59 +00:00
Greg Landrum
7402b6639f
two more small cleanups
2008-02-16 07:24:46 +00:00
Greg Landrum
7dfdc04185
another pass for getting things properly working on windows
2008-02-08 06:26:38 +00:00
Greg Landrum
d44f340db1
This setup now builds on windows, but almost certainly won't on linux... for that another iteration or so is going to be required. Checkin now to get that iteration started
2008-02-08 05:01:56 +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
9c46caf34c
update docs; minor refactoring
2007-11-10 05:51:36 +00:00
Greg Landrum
7855b72c85
this builds and tests clean on linux. Windows still needs to be updated
2007-11-09 18:33:18 +00:00
Greg Landrum
455d1a82f4
mostly refactoring. NOTE: This may not build as is.
2007-11-09 17:31:45 +00:00
Greg Landrum
51281d3234
this was not linking correctly
2007-11-05 06:30:31 +00:00
Greg Landrum
47d47a49d3
remove vestiges of old windows build system
2007-07-31 17:09:53 +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
Greg Landrum
db2bf1a975
fix a build-problem under recent versions of vc7
2007-01-06 08:56:23 +00:00
Greg Landrum
087132797e
rename Clustering.c -> Clustering.cpp
2006-06-16 01:16:28 +00:00
Greg Landrum
3df7c30a9c
if we're going to include RDBuild in setup.py, we need to adjust for the fact that the compiler will be g++, so the external stuff needs to be explicitly marked as being in C
2006-05-11 17:56:20 +00:00
