Greg Landrum
e7d25d7973
tests passing except reactions
2012-04-21 04:40:55 +00:00
Greg Landrum
c3cdfb1cf1
cleanup
2012-03-22 04:18:25 +00:00
Greg Landrum
a9e2447b28
another checkpoint; this seems to be working for the lipinksi and crippen descriptors
2012-02-25 05:38:09 +00:00
Greg Landrum
479bacecb3
initial pass here; note that this is really note done and that some files are temporary
2012-02-25 03:54:19 +00:00
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
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
