Greg Landrum
278efc427c
Fixes #1088 ( #1096 )
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merging this myself because it's trivial
2016-10-12 08:20:43 +02:00
Greg Landrum
99efdd2bd3
Fixes #1041 ( #1070 )
2016-09-22 14:38:13 +02:00
Brian Kelley
ddf7c73b50
Adds Atom atom map and rlabel apis ( #1004 )
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* Adds Atom atom map and rlabel apis
* Moves RLabels to their own namespace, adds other properties.
* Removes namespaces, liberally adds Atom to function names.
* move detail::computedPropName to RDKit::detail::computedPropName
2016-08-11 04:46:41 +02:00
Greg Landrum
d2d0071373
Fixes #955 ( #956 )
2016-06-24 07:42:46 -04:00
Brian Kelley
2debdfde0d
Adds RDAny (smaller generic holder) Updates all used dictionaries ( #896 )
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* Adds RDAny (smaller generic holder) Updates all used dictionaries
This is an API compliant version of the current rdany system,
but uses a lot less memory in practice.
* Removes code duplication
* Converts CHECK_INVARIANT to TEST_ASSERT
* Fixes DoubleTag issue
* Adds Bool to DoubleMagic implementation
* Removes reference to property pickler
2016-05-29 17:04:21 +01:00
Brian Kelley
1b69b940a8
Converts RuntimeError to better described ValueError
2016-01-17 16:33:34 -05:00
Brian Kelley
5c398036da
Adds GetPropsAsDict to Mol/Atom/Bond
2015-12-21 08:44:59 -05:00
Brian Kelley
ae49289a62
Changes GetUInt to GetUnsigned
2015-12-21 08:44:33 -05:00
Greg Landrum
e08e0d16d8
first pass, using google style
2015-11-14 14:58:11 +01:00
Brian Kelley
403a3d6b7c
Suppresses Boost warnings
2015-10-18 13:41:03 -04:00
Greg Landrum
a743cff4d7
Fixes #573
2015-09-20 04:44:39 +02:00
Greg Landrum
797db2fa82
remove Atom::setMass()
2015-03-22 17:57:04 +01:00
Brian Kelley
93f31d07cd
RDKit python API learns Atom/Bond Queries on properties
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BondQuery was exposed to python
Atoms and Bonds can now set and Query String/Int/Bool
and Double properties through python.
2015-03-11 23:22:35 -04:00
Nadine Schneider
0bbf3ec79b
Add function to test if UpdatePropertyCache is necessary
2014-12-19 13:59:42 +01:00
Greg Landrum
1567ec4462
add getFullDescription() to Query;
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Fixes #287
2014-05-22 15:18:07 +02:00
Greg Landrum
f5cf3322fe
code cleanup: removing compiler warnings
2014-05-08 06:06:07 +02:00
Greg Landrum
819272f375
initial batch of decent QueryAtom support for python;
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Fixes #181
2013-12-17 05:55:18 +01:00
Greg Landrum
c1836ae28a
modify the monomer info interface so that it works with older boost versions
2013-10-17 23:00:26 -07:00
Greg Landrum
dcbceede73
initial python wrapper support (no tests yet)
2013-08-22 05:57:18 +02:00
Greg Landrum
b4f2ec374e
Fixes : #61
2013-07-04 18:00:09 +02:00
Greg Landrum
01afbca87b
add ClearProp() method to atoms and bonds; modify Mol.ClearProp() so that it no longer raises an exception when the property is not there
2012-12-01 06:28:00 +00:00
Greg Landrum
6e2508972c
all tests passing
2012-04-21 05:37:34 +00:00
Greg Landrum
617151e8c5
fix sf.net issue 3495619
2012-02-29 11:27:22 +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
7065810cfd
- add describeQuery() method to atoms (this is primarily for debugging)
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- add SetConjugation() and SetHybridization() methods for molecules.
2010-06-23 04:14:25 +00:00
Greg Landrum
f5a26c72b8
expose Atom.GetTotalDegree()
2010-05-11 15:07:24 +00:00
Greg Landrum
a5c010c91e
add GetPropNames methods to Atoms and Bonds
2009-04-05 13:15:22 +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
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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
6d3a9f6fb3
Check in a bunch of changes to fix radical handling.
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These are connected to issues 2093420, 2091890, and 2091839
this still needs more testing.
2008-09-23 06:02:02 +00:00
Greg Landrum
ca857c820c
a bit of refactoring.
2008-07-11 11:14:40 +00:00
Greg Landrum
41fa5fa7b0
The force argument to getExplicitValence and getImplicitValence wasn't doing anything
2008-06-12 05:44:57 +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
15a3b9b4c6
add HasQuery and GetSmarts methods
2007-08-03 16:48:45 +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
