Greg Landrum
e08e0d16d8
first pass, using google style
2015-11-14 14:58:11 +01:00
Greg Landrum
c26cbc26cb
switch to using references to smart pointers for the Match functions;
...
really ought to re-examine when/how we are passing smart pointers
around in general, but that is a bigger job.
Ref: http://herbsutter.com/2013/06/05/gotw-91-solution-smart-pointer-parameters/
2014-05-10 06:21:27 +02:00
Greg Landrum
34ab68ca2a
introduce QueryBond::QueryMatch, as with QueryAtoms;
...
all tests passing;
performance tests still needed
2014-05-07 05:29:25 +02:00
Greg Landrum
4a14a52674
Fixes #153
2013-11-15 06:47:18 +01:00
Greg Landrum
f3fbef45c5
update copyright statements
2010-09-26 17:04:37 +00:00
Greg Landrum
052ec66542
cleanups:
...
remove x bit from headers and sources;
remove a couple empty files from Code/GraphMol
2010-09-08 04:25:57 +00:00
Greg Landrum
ec2c2042e8
remove the vflib usage code from Substruct area
2010-04-19 07:45:22 +00:00
Greg Landrum
44b5041ef2
fix and test sf.net bug 2884178
2009-10-24 06:01:32 +00:00
Greg Landrum
f3dc387bc4
merge changes from revs991:996 on Ullmann_9Feb2009 branch;
...
get USE_VFLIB fulling working and make it the default
2009-02-28 16:52:06 +00:00
Greg Landrum
e05580e495
This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties
...
instead of using the property map interface.
A nice side-effect is that the wart of having to use property maps to loop over bonds or atom neighbors
is now gone.
This potentially breaks lots of client C++ code.
2009-02-11 20:19:25 +00:00
Greg Landrum
30fe77b609
initial commit: passes all tests and seems to be faster than the original code
2009-02-09 16:19:31 +00:00
Greg Landrum
d5ffea669d
add support for chirality in substructure searches;
...
this only is going to work in cases where CIP codes have been (i.e. can be)
assigned to atoms.
2006-11-03 06:35:14 +00:00
Greg Landrum
75a79b6327
initial import
2006-05-06 22:20:08 +00:00
