Greg Landrum
6f909ed449
switch chirality to using unsigned ints
2014-07-27 08:09:00 +02:00
ptosco
ec8eb5a1bf
- Changed all occurrences of RDKit::PI into M_PI
...
- added #ifdef M_PI (...) #endif in all relevant places
- made length() and sqLength() method consistent
with respect to usage of pow(x, 2) vs x*x in
Code/Geometry/point.h
- removed gzip-related boost.iostreams dependency and
replaced with portable "cmake -E tar xzf" command
in Code/ForceField/MMFF/CMakeLists.txt
2013-09-20 17:45:41 +02:00
Greg Landrum
ab12207777
Fixes #78
...
This does not address the non-canonical rendering piece -- that will
be considerably more work -- but it does take care of the
epoxides being rendered inside the ring.
2013-08-15 05:52:34 +02:00
Greg Landrum
695ce7de2c
fix some depictor cases; make testing a bit smarter
2012-07-02 09:47:45 +00:00
Greg Landrum
3b3d44db16
remove exe property from source files
2011-01-13 04:22:56 +00:00
Greg Landrum
f3fbef45c5
update copyright statements
2010-09-26 17:04:37 +00:00
Greg Landrum
b988fb9669
support changing the bond length in depictions
2010-08-21 00:17:59 +00:00
Greg Landrum
cb11686383
cleanup
2010-06-06 03:56:02 +00:00
Greg Landrum
5eb7c40d21
Fix and test sf.net issue 2219400
...
This includes a change to the behavior of MolOps::getShortestPaths()
2008-11-03 20:12:02 +00:00
Greg Landrum
3c57caabfb
partially tested fix for sf.net bug 1894348
2008-02-15 16:13:12 +00:00
Greg Landrum
67f0222733
add at least partial support for generating depictions of query molecules
2007-08-03 16:54:09 +00:00
Santosh Putta
5cf8958732
Functionality to sample rotatable bonds and bond flips at degree 4 nodes to either spread the drawing more or mimic a specified distance matrix
2007-03-13 02:46:15 +00:00
Santosh Putta
6473f5fb97
All typedefs based on points move to point.h - depencies updated here
2006-10-19 23:29:08 +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
