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11 Commits

Author SHA1 Message Date
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
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
75cd5eb0e8 this is partial progress towards feature request 1902466 : 
translate more query information into SMARTS
https://sourceforge.net/tracker/index.php?func=detail&aid=1902466&group_id=160139&atid=814653

This commit adds support for ring bond counts 
and unsaturation queries.
 2008-03-04 05:34:49 +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
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