Greg Landrum
6745264a82
Adds some additional canned atom and bond query definitions ( #1047 )
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* atoms: radical electrons and presence of a chiral tag
* bonds: presence of stereo
* add new atom queries to python wrapper
* add queries for missing atom chiral tags
2016-09-09 10:31:02 -04:00
Greg Landrum
e08e0d16d8
first pass, using google style
2015-11-14 14:58:11 +01:00
Greg Landrum
797db2fa82
remove Atom::setMass()
2015-03-22 17:57:04 +01:00
Brian Kelley
7fcf0bda9e
RDKit learns how to query Atom/Bond properties
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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
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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
eb15c98f97
clean up some leaks in one of the tests
2014-06-23 21:14:54 +02:00
Greg Landrum
34ab68ca2a
introduce QueryBond::QueryMatch, as with QueryAtoms;
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all tests passing;
performance tests still needed
2014-05-07 05:29:25 +02:00
Greg Landrum
924fc373ef
Fixes #165
2013-12-31 07:52:08 +01:00
Greg Landrum
53e37810ba
initial tests
2013-12-14 10:17:49 +01:00
Greg Landrum
b45423be3e
rename makeAtomNumEqualsQuery() to makeAtomNumQuery()
2013-12-14 09:14:57 +01:00
Greg Landrum
4a14a52674
Fixes #153
2013-11-15 06:47:18 +01:00
Greg Landrum
a99ad44859
clean up some compiler warnings
2011-12-31 15:58:57 +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
2eb3f1f39f
test issue2892580
2010-01-14 16:08:21 +00:00
Greg Landrum
9cabf87374
remove vflib from Jamfiles
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remove const specifiers from return values in DataStructs
add initial pass at query-query matching for Atoms and Bonds
fix and test for sf.net issu 2738320
add Mol.AddRecursiveQuery() method to Mol
2009-06-29 11:47:38 +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:
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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
a3e6cb057e
this is a mass of cleanup stuff; mostly line endings
2008-07-07 13:21:24 +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
