Greg Landrum
3afbb41cfb
fix and test issue 3483968
2012-02-05 07:27:40 +00:00
Greg Landrum
f3fbef45c5
update copyright statements
2010-09-26 17:04:37 +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
8b321cc5b4
fix 2318431: deprecation warnings from numpy
2008-11-21 05:55:08 +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
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
0e456c8afa
DistGeom/ and
...
GraphMol/DistGeomHelpers/:
Support generating random initial coordinates of atoms as an alternative to embedding. This has so far only been tested on windows (all tests pass) and it needs to be optimized (particularly force field parameters).
Other changes here are primarily cosmetic code cleanups.
2007-12-29 06:16:39 +00:00
Greg Landrum
c3dc1fd914
These are mostly documentation changes. Exceptions are noted below.
...
Wrap/MolChemicalFeature.cpp: expose ClearCache() method.
RDCode.sln: fix a dependency
2007-04-24 04:24:22 +00:00
Greg Landrum
304cd9a272
add backslashes to extended doc strings
2006-10-03 03:33:23 +00:00
Santosh Putta
9af1c6259b
adding option argument pruneRmsThresh to EmbedMultipleConfs to prune away similar conformations
2006-10-02 23:17:04 +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
