Commit Graph

12 Commits

Author SHA1 Message Date
Greg Landrum
f42f479d28 enabling infrastructure for making repeated recursive
smarts queries run faster (like vector bindings). Though there is an addition to the smarts parser
exposed here, I do not recommend using it in client code.
2010-06-03 10:02:15 +00:00
Greg Landrum
063b7ec404 fix and test issue 3000399 2010-05-12 12:43:00 +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
335820c020 add explicit valence query 2008-11-17 08:09:23 +00:00
Greg Landrum
d99c43df74 remove obsolete FIX comment; make this a bit more robust to fp error 2008-08-13 06:38:02 +00:00
Greg Landrum
57be4a92ef This is a fix for sf.net issue 1968930:
http://sourceforge.net/tracker/index.php?func=detail&aid=1968930&group_id=160139&atid=814650

In order to fix the problem, the value of the query function for atomMass queries
is being multiplied by a constant factor (currently 1000) before converting
to an int. This allows distinguishing between things like [CH4] (where the
C has mass 12.011) and [12CH4] (where the C has mass 12.000).
2008-08-13 04:56:48 +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
562c18fdfa further progress towards supporting MDL mol file queries (sf.net issue 1756962) 2008-02-26 18:06:20 +00:00
Greg Landrum
98b90f2ae9 - fix sf.net issue 1836223: "r" misinterpreted in SMARTS queries
http://sourceforge.net/tracker/index.php?func=detail&aid=1836223&group_id=160139&atid=814650

- some general code cleanups in the query handling 
  (needs to be tested on windows)
2008-01-15 06:43:09 +00:00
Greg Landrum
32c3fbe2cf reorg the query stuff a bit;
add ChemTransforms to the makefile (duh)
2006-10-18 17:08:35 +00:00
Greg Landrum
a890611a22 merge back in changes from ChemTransforms (r30:51);
the makefile for linux is still missing (I have one, I just need to retrieve it)
but otherwise this is in pretty good shape. 
err, I think so at least.
2006-09-15 16:44:38 +00:00
Greg Landrum
75a79b6327 initial import 2006-05-06 22:20:08 +00:00