Greg Landrum
029e08d6b4
merge in the changes from the 64 bit port branch r703:717
2008-06-11 05:01:17 +00:00
Greg Landrum
c92356a34b
include all Hs, not just implicit ones in the molwt
2008-05-30 14:54:44 +00:00
Greg Landrum
abd1071ffb
fix sf.net issue 1950302: typos in crippen parameter file
...
This required some changes to the "expected results" files.
Hopefully I got everything
2008-05-06 05:58:43 +00:00
Greg Landrum
9c7f33a5c8
merge changes from QuerySerialization_6March2008 branch, revs 555:563, into the trunk;
2008-03-12 06:11:39 +00:00
Greg Landrum
e450f5beeb
doc updates and some minor formatting changes
2007-10-24 16:37:37 +00:00
Greg Landrum
74069dc0a6
move the Labute ASA calculation into c++; expose crippen contributions to python.
...
This stuff has not yet been built on windows and the python side is not
yet ready to be checked in. This is a backup commit.
2007-10-13 09:31:23 +00:00
Greg Landrum
1d248607c1
GraphMol/Descriptors:
...
- fix a boundary condition problem
- clean up some compiler warnings
- translate exceptions
2007-10-11 16:49:55 +00:00
Greg Landrum
c6fbacdf09
get the c++ AtomPairs and torsion stuff working on windows. This builds under vc71, but still hasn't been set up under vc80.
2007-10-08 17:27:58 +00:00
Greg Landrum
1a9bbfae0f
move torsions into C++ too
...
this still has not been tested on windows
NOTE: there is a known bug in the size of the topological torsion
fingerprints (they are 1 bit too small), this is to maintain
backwards compatibility with the python code, which also had this
bug.
2007-10-08 06:16:50 +00:00
Greg Landrum
6a1637c053
A good start on getting the atom-pair stuff into C++;
...
This has been tested on Linux only, Windows is not going to work until
(at least) the workspace has been updated.
2007-10-07 15:40:32 +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
