Commit Graph

16 Commits

Author SHA1 Message Date
Greg Landrum
8524652a86 Fixes #2246 (#2248)
* Fixes #2246

* Fixes #2247
2019-02-04 10:32:33 -05:00
Greg Landrum
a59997b7e4 Some refactoring of the distance geometry code (#2153)
* move _embedPoints over to use EmbedArgs structure

* move _embedWithExpTorsions over

* a few pointer cleanups

* step by step

* more

* wrap the ETKDG paramaters into a struct

* fix a typo

* additional cleanup

* more

* simplify the embedargs struct

* pass embedParams instead of having them in embedargs

* a bit more cleanup

* response to code review
2019-01-02 06:06:38 +00:00
Greg Landrum
2738c35178 Fixes #1903 (#1971)
* Fixes #1903

* update SWIG bindings too
2018-07-25 09:14:17 +02:00
Paolo Tosco
c08ea49bda - enable building DLLs on Windows (#1861)
* - enable building DLLs on Windows

* - export.h and test.h are now auto-generated by CMake
2018-05-16 08:42:41 +02:00
sriniker
7943b8c79d Improved planarity for ETKDG (#967)
* enforce planarity

* increase the force constant for the impropers

* force constant adapted

* reduced tolerance for planarity and force constants changed for some torsions

* tolerance for planarity increased a bit again

* cerr outputs removed

* planarity tolerance increased

* boost log added in planarity check
2016-06-29 05:00:30 +02:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Sereina
ac7ef34f05 ETKDG implementation 2015-10-20 13:51:43 +02:00
Greg Landrum
e71c0a2d2d Fixes #167
I am not completely comfortable with the fact that one reference energy in testDistGeom.py
  had to be changed. This is worth looking into some more
2013-11-27 07:26:05 +01:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +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
a643a9913a dos2unix and untabify... sigh 2008-05-18 05:06:57 +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
bbe6387c74 doc updates
fixed a core leak in MolCatalogEntry.cpp
2007-02-16 05:31:01 +00:00
Santosh Putta
e582071e05 changes to enable chiral embedding of points 2006-11-22 00:56:56 +00:00
Santosh Putta
9bb9b8fc91 PointPtrVect changed to Point3DPtrVect 2006-10-19 23:26:15 +00:00
Greg Landrum
75a79b6327 initial import 2006-05-06 22:20:08 +00:00