Greg Landrum
e08e0d16d8
first pass, using google style
2015-11-14 14:58:11 +01:00
Greg Landrum
00146b2cd7
Move the query information functions from Fingerprints to QueryOps.h
2015-08-18 16:41:24 +02:00
Brian Kelley
7fcf0bda9e
RDKit learns how to query Atom/Bond properties
...
QueryBond qB;
qB.setQuery(makePropQuery<Bond, double>("foo", 2));
QueryAtom qA;
qA.setQuery(makePropQuery<Atom, string>("foo", “bar”));
2015-02-27 08:28:17 -05:00
Brian Kelley
7a8df171d0
RDKit learns how to query properties on Atoms
...
Examples:
QueryAtom qA;
qA.setQuery(makeAtomHasPropQuery("foo"));
QueryAtom qA;
qA.setQuery(makeAtomPropQuery<double>("foo", 2));
QueryAtom qA;
qA.setQuery(makeAtomPropQuery<std::string>("foo", "bar"));
2015-02-25 15:28:34 -05:00
Greg Landrum
2d8500b407
Fixes #314
2014-08-21 07:29:09 +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
36ec3ff809
move towards more flexible queries
2013-12-14 09:59:12 +01:00
Greg Landrum
2cbc96aec2
laying the groundwork for more generic atomic query functions
2013-12-14 09:32:12 +01:00
Greg Landrum
b45423be3e
rename makeAtomNumEqualsQuery() to makeAtomNumQuery()
2013-12-14 09:14:57 +01:00
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
3b3d44db16
remove exe property from source files
2011-01-13 04:22:56 +00:00
Greg Landrum
f3fbef45c5
update copyright statements
2010-09-26 17:04:37 +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
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
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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;
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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
