Greg Landrum
06478b7779
Merge remote-tracking branch 'origin/NewCanonicalization_24July2014'
2014-08-23 02:03:52 +02:00
Greg Landrum
2d8500b407
Fixes #314
2014-08-21 07:29:09 +02:00
Greg Landrum
326fdc0463
Merge remote-tracking branch 'origin/master' into NewCanonicalization_24July2014
2014-08-21 05:08:56 +02:00
Greg Landrum
8959e07798
Fixes #313
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NOTE: this still needs testing on machines with older versions of flex/bison
2014-08-19 07:20:04 +02:00
Greg Landrum
e170195421
backup commit; this does not completely work yet
2014-08-03 08:01:58 +02:00
Greg Landrum
97dd2d1f44
Fixes #60
2013-07-04 06:47:03 +02:00
Greg Landrum
e7d25d7973
tests passing except reactions
2012-04-21 04:40:55 +00:00
Greg Landrum
d9949b6765
fixes and tests for sf.net issues 3496759, 3496799, and 3496800
2012-03-04 15:37:50 +00:00
Greg Landrum
2ffaa92cf7
fix and test issue3228150;
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note that as part of these changes MolToSmiles and MolToSmarts no longer have
side effects on the original molecule.
2011-03-26 06:51:50 +00:00
Greg Landrum
f3fbef45c5
update copyright statements
2010-09-26 17:04:37 +00:00
Greg Landrum
0e9dc3f8c7
improvements to query writing to mol files
2010-06-05 13:44:08 +00:00
Greg Landrum
82061e3592
write map numbers to smarts output
2010-06-03 12:22:32 +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
c9eb4e91e1
merge revs 736:741 from branch http://rdkit.svn.sourceforge.net/svnroot/rdkit/branches/NumPyPort_27June2008
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This removes the numeric python dependency and switches to relying on numpy.
current status of tests from branch: pass on lin32 and 64 and win32.
2008-07-05 07:42:38 +00:00
Greg Landrum
6639950f23
do something remotely reasonable with writing isotope queries
2008-04-23 05:47:02 +00:00
Greg Landrum
132bbeb475
fix and test bug 1914154: bad recursive smarts output
2008-04-03 05:09:00 +00:00
Greg Landrum
75cd5eb0e8
this is partial progress towards feature request 1902466 :
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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
c65bec198f
handle unrecognized queries more gracefully
2008-02-26 18:23:01 +00:00
Greg Landrum
a788e29511
merge the changes from the CanonicalizerRework30Nov branch in.
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The changes are revs 451:498.
2008-01-30 14:53:04 +00:00
Greg Landrum
506ae022ae
move GetAtomSmiles/GetAtomSmarts/GetBondSmiles/GetBondSmarts into separate namespaces;
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a couple of little hacks to cleanup the smiles produced from a substructure query (not guaranteed to be correct, but better);
additional internal consistency checks;
stop throwing an exception from inside the smarts parser... that just screws up later parses (this should be fixed!);
better cleanup from failed parsing;
2007-08-04 05:11:27 +00:00
Greg Landrum
a890611a22
merge back in changes from ChemTransforms (r30:51);
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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
