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cc1cfecff206cb2ce1f24633d44b49c8530356df
rdkit/Code/GraphMol
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Brian Kelley cc1cfecff2 Save the atom bookmarks so we can deconvolute reaction products. 
This also ensures the atom bookmarks in the reactants
are cleared (allows a product to be a reactant since we
no longer clear the product bookmarks)
2015-03-14 15:52:35 -04:00
..
Basement/FeatTrees
update copyright statements
2010-09-26 17:04:37 +00:00
ChemReactions
Save the atom bookmarks so we can deconvolute reaction products.
2015-03-14 15:52:35 -04:00
ChemTransforms
Fixes #430
2015-02-04 13:45:47 +01:00
Depictor
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
Descriptors
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
DistGeomHelpers
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
FileParsers
cleanup a mistake
2015-02-21 14:51:03 +01:00
Fingerprints
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
FMCS
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
ForceFieldHelpers
- Fixed two trivial bugs that went unnoticed so far because that
2015-01-29 13:35:58 +00:00
FragCatalog
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
libs
initial import
2006-05-06 22:20:08 +00:00
MolAlign
change the way mols are copied in a MolAlign test in order
2014-12-01 04:23:02 +01:00
MolCatalog
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
MolChemicalFeatures
initial set of changes introducing python3 support
2014-06-17 18:26:41 +02:00
MolDraw2D
support supplying highlight radii
2015-03-04 07:21:03 +01:00
MolDrawing
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
MolTransforms
initial set of changes introducing python3 support
2014-06-17 18:26:41 +02:00
PartialCharges
- fixed tests failing on Windows when retrieving sources through the
2015-02-22 21:49:40 +00:00
ShapeHelpers
initial set of changes introducing python3 support
2014-06-17 18:26:41 +02:00
SLNParse
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
SmilesParse
optimize GetBondSmiles()
2015-02-02 22:56:14 +01:00
Subgraphs
code cleanup: removing compiler warnings
2014-05-08 06:06:07 +02:00
Substruct
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
test_data
Fixes #443
2015-03-05 06:38:38 +01:00
testExecs
initial import
2006-05-06 22:20:08 +00:00
Wrap
Merge pull request #450 from bp-kelley/dev/property-queries
2015-03-12 10:52:03 +01:00
AddHs.cpp
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
Aromaticity.cpp
Fixes #443
2015-03-05 06:38:38 +01:00
Atom.cpp
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
Atom.h
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
atomic_data.cpp
add Darmstadtium isotope support in honor of the UGM
2014-10-24 13:55:03 +02:00
atomic_data.h
get this building with MSVC++
2012-04-25 03:11:07 +00:00
AtomIterators.cpp
more on #204
2014-02-06 06:43:28 +01:00
AtomIterators.h
add MatchingAtomIterator to C++
2013-12-16 05:24:19 +01:00
Bond.cpp
merge with trunk
2014-02-09 05:00:18 +01:00
Bond.h
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
BondIterators.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
BondIterators.h
update copyright statements
2010-09-26 17:04:37 +00:00
bulktest.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
Canon.cpp
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
Canon.h
Fixes #298
2014-07-23 05:31:16 +02:00
Chirality.cpp
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
Chirality.h
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
CMakeLists.txt
this now builds as part of the base RDKit
2015-01-05 19:02:51 +01:00
Conformer.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
Conformer.h
add MolOps::renumberAtoms()
2013-10-27 14:19:28 +01:00
ConjugHybrid.cpp
stop messing up aromaticity and hybridization;
2013-11-30 08:07:09 +01:00
cptest.cpp
another checkpoint; this seems to be working for the lipinksi and crippen descriptors
2012-02-25 05:38:09 +00:00
details.h
add a forgotten file
2014-11-11 08:35:12 +01:00
FindRings.cpp
Increase limit for smallest ring size
2015-02-04 16:40:26 -05:00
GraphMol.cpp
remove exe property from source files
2011-01-13 04:22:56 +00:00
GraphMol.h
update copyright statements
2010-09-26 17:04:37 +00:00
itertest.cpp
Progress towards #181
2013-12-14 15:45:45 +01:00
Kekulize.cpp
Fixes #141
2013-10-29 05:57:10 +01:00
Matrices.cpp
code cleanup: removing compiler warnings
2014-05-08 06:06:07 +02:00
memtest1.cpp
more property testing
2014-11-02 11:31:06 +01:00
MolDiscriminators.cpp
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
MolOps.cpp
MolOps: Add function to get the number of atoms with a distinct property
2014-08-19 13:01:10 +02:00
MolOps.h
MolOps: Add function to get the number of atoms with a distinct property
2014-08-19 13:01:10 +02:00
molopstest.cpp
Fixes #443
2015-03-05 06:38:38 +01:00
MolPickler.cpp
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
MolPickler.h
changes suggested by Roger S:
2013-10-08 05:49:54 +02:00
MonomerInfo.h
PDB reader/writer fixes;
2013-10-25 05:02:09 +02:00
PeriodicTable.cpp
start to take a swing at the locale problem; this still needs testing on non-linux
2012-12-12 03:24:54 +00:00
PeriodicTable.h
remove some compiler warnings; patch from Roger S
2012-12-08 03:48:41 +00:00
QueryAtom.cpp
switch to using references to smart pointers for the Match functions;
2014-05-10 06:21:27 +02:00
QueryAtom.h
switch to using references to smart pointers for the Match functions;
2014-05-10 06:21:27 +02:00
QueryBond.cpp
introduce QueryBond::QueryMatch, as with QueryAtoms;
2014-05-07 05:29:25 +02:00
QueryBond.h
introduce QueryBond::QueryMatch, as with QueryAtoms;
2014-05-07 05:29:25 +02:00
QueryOps.cpp
RDKit learns how to query Atom/Bond properties
2015-02-27 08:28:17 -05:00
QueryOps.h
RDKit learns how to query Atom/Bond properties
2015-02-27 08:28:17 -05:00
querytest.cpp
RDKit learns how to query Atom/Bond properties
2015-02-27 08:28:17 -05:00
RankAtoms.cpp
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
RankAtoms.h
more cleanups of this stuff
2014-01-01 17:35:35 +01:00
RDKitBase.h
update copyright statements
2010-09-26 17:04:37 +00:00
RDKitQueries.h
update copyright statements
2010-09-26 17:04:37 +00:00
regress.txt
initial import
2006-05-06 22:20:08 +00:00
Renumber.cpp
Fixes #441
2015-03-01 06:56:42 +01:00
RingInfo.cpp
remove more extraneous preconditions
2013-12-02 04:15:43 +01:00
RingInfo.h
update copyright statements
2010-09-26 17:04:37 +00:00
Rings.h
more changes connected to sf.net issue 249
2012-09-16 05:40:17 +00:00
ROMol.cpp
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
ROMol.h
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
RWMol.cpp
code cleanup: removing compiler warnings
2014-05-08 06:06:07 +02:00
RWMol.h
Fixes #175
2013-12-07 08:26:58 +01:00
SanitException.h
update copyright statements
2010-09-26 17:04:37 +00:00
sanitTest.cpp
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
test1.cpp
add few more atom.getProp tests
2015-02-28 06:38:21 +01:00
test_list.py
get the new lapack-free version working on windows
2009-10-31 05:24:15 +00:00
testCanon.cpp
remove exe property from source files
2011-01-13 04:22:56 +00:00
testChirality.cpp
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
testPickler.cpp
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
UnitTestQueryMol.py
python3 portability fixes for pandas and the ipython notebook
2014-09-11 23:49:45 +02:00