Greg Landrum
2620dcba2f
first pass at constrained conformation generation
2008-07-15 05:31:45 +00:00
Greg Landrum
a75e666f0d
check a provisional fix in for bug 1989539.
2008-06-25 15:18:21 +00:00
Greg Landrum
05f390fe6d
rename EmbedObject.h -> ChiralSet.h and clean it up a bit
2008-05-18 05:14:40 +00:00
Greg Landrum
026078a64e
minimize away 4th coordinate when doing random coords
2008-01-04 07:20:51 +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
08a7315c4e
Embedder: reformatting
...
Geometry: fixes to PointND and its python wrapper.
2007-07-09 05:31:32 +00:00
Santosh Putta
218032f32b
letting hydrogens in the graph be part of chiral volume calculation atoms
2006-11-30 00:24:34 +00:00
Santosh Putta
086faee1a9
changes related to chirality addition
2006-11-22 00:53:26 +00:00
Santosh Putta
2d1f48cc2a
All typedefs based on points move to point.h - dependancies updated here
2006-10-19 23:29:58 +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
75a79b6327
initial import
2006-05-06 22:20:08 +00:00
