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:
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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
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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
