Greg Landrum
e37296d7c7
post review
2015-11-14 08:08:14 +01:00
Greg Landrum
5618819c64
merge #641
2015-11-14 05:03:24 +01:00
Greg Landrum
1cde397acb
merge commit
2015-10-30 02:58:46 +01:00
Brian Kelley
35e91e8b0e
Silences unused variable
2015-10-18 21:17:55 -04:00
Brian Kelley
fb84c9f0b7
Switches to URANGE_CHECK when appropriate
2015-10-18 21:14:02 -04:00
Brian Kelley
4f48557d4e
Silences unused parameters
2015-10-18 16:39:29 -04:00
Brian Kelley
5f59333a56
Silences unused parameters
2015-10-18 14:02:29 -04:00
Brian Kelley
403a3d6b7c
Suppresses Boost warnings
2015-10-18 13:41:03 -04:00
Brian Kelley
a146c3826a
Remove unused variables/functions and register keyword
2015-10-18 10:01:00 -04:00
Brian Kelley
12d562399a
Merge branch 'master' into fix/const-string-ref
2015-10-13 07:08:00 -04:00
Brian Kelley
6ebbeb3bd3
Major conversion of std::string API to const std::string &
2015-09-25 15:15:59 -04:00
Greg Landrum
a743cff4d7
Fixes #573
2015-09-20 04:44:39 +02:00
Andrew Dalke
6d66534743
removed bare except statements
2015-09-07 13:27:14 +02:00
Riccardo Vianello
7c346d7c2e
Code/RDBoost/Exceptions.h moved to Code/RDGeneral
2015-03-16 22:31:48 +01:00
Paolo Tosco
4f7482139f
- fixed tests failing on Windows when retrieving sources through the
...
Windows git client, which converts line terminators to CR+LF
- added a conditional compilation clause to Code/RDBoost/import_array.h
to avoid a compilation error on Windows with Python3
2015-02-22 21:49:40 +00:00
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
