Greg Landrum
d00ee0825d
another update
2012-02-25 16:27:54 +00:00
Greg Landrum
3afbb41cfb
fix and test issue 3483968
2012-02-05 07:27:40 +00:00
Greg Landrum
37e9a09b77
fix and tests issue 3238580
2011-03-30 02:33:18 +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
3e0d9a75d0
fix and test sf.net issue 3019283
2010-06-22 05:08:00 +00:00
Greg Landrum
ea910aab19
minor cleanup action
2010-04-19 07:47:48 +00:00
Greg Landrum
f14fbecf6a
change the default tolerance for dgeom embedding to be a bit more conservative
2010-04-18 06:17:23 +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
7f0c2c05fc
remove lapack from the jamfiles
2009-10-31 06:09:20 +00:00
Greg Landrum
803b459289
merge in changes from trunk in preparation for moving this stuff onto the trunk
2009-10-25 05:51:56 +00:00
Greg Landrum
0ff026f1e3
fix a silly mistake in the test for issue 2835784; trap a geometry problem
2009-10-17 06:37:27 +00:00
Greg Landrum
e1c1205fcf
silly typo fixed
2009-10-10 08:48:33 +00:00
Greg Landrum
059158e915
works on linux
2009-10-03 12:08:04 +00:00
Greg Landrum
16735a00d4
another pass at eliminating/reducing the number of trans amides generated
2009-10-02 06:48:52 +00:00
Greg Landrum
74d4dba964
fix and test sf.net issue 2835784;
...
this should make embedded geometries of fused rings (and around rings)
much better
2009-10-02 04:58:50 +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
96adbc11ea
remove the deprecated assign{Atom,Bond}ChiralCodes functions
2009-08-02 15:33:08 +00:00
Greg Landrum
9cabf87374
remove vflib from Jamfiles
...
remove const specifiers from return values in DataStructs
add initial pass at query-query matching for Atoms and Bonds
fix and test for sf.net issu 2738320
add Mol.AddRecursiveQuery() method to Mol
2009-06-29 11:47:38 +00:00
Greg Landrum
63184e5dce
fix a broken test
2009-04-21 03:44:44 +00:00
Greg Landrum
1449a7657c
get the embedding more robust in crowded chiral molecules
2009-04-20 16:37:59 +00:00
Greg Landrum
02bcdcaaa3
further robustification in the face of bad parameters
2009-04-13 15:10:47 +00:00
Greg Landrum
ac6fc48f37
partial fix for issue 2757824; more testing required
2009-04-13 11:53:51 +00:00
Greg Landrum
f3dc387bc4
merge changes from revs991:996 on Ullmann_9Feb2009 branch;
...
get USE_VFLIB fulling working and make it the default
2009-02-28 16:52:06 +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
0abf10a8d9
revs979 and 980 should not have been on the trunk. They belong on the easy_install branch.
...
I must now wear the ribbons of shame.
2009-02-04 20:39:35 +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
34027acd93
update where libraries get installed on build
2009-02-04 18:40:28 +00:00
Greg Landrum
8bf7a4c187
now all tests pass here as well
2009-02-03 05:26:10 +00:00
Greg Landrum
507d7e84e7
fix and test sf.net issue2378119
2008-12-03 19:34:55 +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
fc10f22478
oops, should not have committed the bench target
2008-09-30 17:04:09 +00:00
Greg Landrum
746de2b83d
oops, should not have committed the bench target
2008-09-30 17:01:59 +00:00
Greg Landrum
0a99a0155e
merge revs 840:846 of Release_Q32008_1RC1 branch back to trunk
2008-09-30 16:29:53 +00:00
Greg Landrum
bdd617e81e
convert this to an actual test
2008-09-29 12:42:56 +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
03c17bbcb7
fix and test sf.net issue 2091974; switch test5 back on
2008-09-26 10:27:06 +00:00
Greg Landrum
ff0d557274
fix and test sf.net issue 2091864
2008-09-23 09:46:58 +00:00
Greg Landrum
4702ed3e20
partial fixes (not thoroughly tested, needing more cleanup) for bug 2091839; this mainly has to do with fixing the treatment of radicals
2008-09-04 13:02:07 +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
2620dcba2f
first pass at constrained conformation generation
2008-07-15 05:31:45 +00:00
Greg Landrum
79b8a77f93
get rid of those irritating POSIX_C_SOURCE warnings
2008-07-08 06:59:59 +00:00
Greg Landrum
a3e6cb057e
this is a mass of cleanup stuff; mostly line endings
2008-07-07 13:21:24 +00:00
