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2a754639594a94de64080795b6cb72b942911101
rdkit/Code/GraphMol
History
Greg Landrum e37296d7c7 post review
2015-11-14 08:08:14 +01:00
..
Basement/FeatTrees
update copyright statements
2010-09-26 17:04:37 +00:00
ChemReactions
post review
2015-11-14 08:08:14 +01:00
ChemTransforms
Suppresses Boost warnings
2015-10-18 13:41:03 -04:00
Depictor
post review
2015-11-14 08:08:14 +01:00
Descriptors
Silences more boost/numpy warnings
2015-10-18 16:39:04 -04:00
DistGeomHelpers
merge #641
2015-11-14 05:03:24 +01:00
FileParsers
post review
2015-11-14 08:08:14 +01:00
FilterCatalog
post review
2015-11-14 08:08:14 +01:00
Fingerprints
Adds more boost header file ignores
2015-10-18 22:23:58 -04:00
FMCS
post review
2015-11-14 08:08:14 +01:00
ForceFieldHelpers
post review
2015-11-14 08:08:14 +01:00
FragCatalog
Switches to URANGE_CHECK when appropriate
2015-10-18 21:14:02 -04:00
libs
initial import
2006-05-06 22:20:08 +00:00
MMPA
Adds maxCutBonds to MMPA interface to limit combinitorial explosion
2015-11-11 08:02:11 -05:00
MolAlign
post review
2015-11-14 08:08:14 +01:00
MolCatalog
post review
2015-11-14 08:08:14 +01:00
MolChemicalFeatures
Silences warnings in tests
2015-10-18 21:20:11 -04:00
MolDraw2D
post review
2015-11-14 08:08:14 +01:00
MolDrawing
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
MolHash
Adds more boost header file ignores
2015-10-18 22:23:58 -04:00
MolTransforms
Silences warnings in tests
2015-10-18 21:20:11 -04:00
PartialCharges
post review
2015-11-14 08:08:14 +01:00
ReducedGraphs
post review
2015-11-14 08:08:14 +01:00
ShapeHelpers
Silences warnings in tests
2015-10-18 21:20:11 -04:00
SLNParse
Silences warnings in tests
2015-10-18 21:20:11 -04:00
SmilesParse
post review
2015-11-14 08:08:14 +01:00
Subgraphs
Code/RDBoost/Exceptions.h moved to Code/RDGeneral
2015-03-16 22:31:48 +01:00
Substruct
post review
2015-11-14 08:08:14 +01:00
test_data
RDKit learns how to filter PAINS/BRENK/ZINC/NIH via FilterCatalog
2015-07-14 10:31:31 -04:00
testExecs
initial import
2006-05-06 22:20:08 +00:00
Wrap
post review
2015-11-14 08:08:14 +01:00
AddHs.cpp
post review
2015-11-14 08:08:14 +01:00
AdjustQuery.cpp
add support for converting dummies to queries
2015-08-22 05:43:42 +02:00
Aromaticity.cpp
Fixes signed conversion issues (use rdcast)
2015-10-18 15:16:38 -04:00
Atom.cpp
merge #641
2015-11-14 05:03:24 +01:00
Atom.h
Change to const std::string & API
2015-09-25 15:15:21 -04:00
atomic_data.cpp
Fixes #510
2015-05-20 05:19:40 +02:00
atomic_data.h
get this building with MSVC++
2012-04-25 03:11:07 +00:00
AtomIterators.cpp
added const qualifiers to methods that are actually const
2015-04-13 22:47:00 +02:00
AtomIterators.h
added const qualifiers to methods that are actually const
2015-04-13 22:47:00 +02:00
Bond.cpp
Switches to URANGE_CHECK when appropriate
2015-10-18 21:14:02 -04:00
Bond.h
convert ringInfo to a pointer
2015-03-22 16:46:36 +01:00
BondIterators.cpp
added const qualifiers to methods that are actually const
2015-04-13 22:47:00 +02:00
BondIterators.h
added const qualifiers to methods that are actually const
2015-04-13 22:47:00 +02:00
bulktest.cpp
update copyright statements
2010-09-26 17:04:37 +00:00
Canon.cpp
post review
2015-11-14 08:08:14 +01:00
Canon.h
Bugfix: consider doIsomericSmiles flag in canonicalizeFragment
2015-03-20 16:38:23 +01:00
Chirality.cpp
Fixes signed conversion issues (use rdcast)
2015-10-18 15:16:38 -04:00
Chirality.h
merge with master
2015-01-22 06:30:51 -05:00
CMakeLists.txt
- added threading support to ResonanceMolSupplier and relevant tests
2015-11-01 23:01:34 +00:00
Conformer.cpp
Switches to URANGE_CHECK when appropriate
2015-10-18 21:14:02 -04:00
Conformer.h
Major conversion of std::string API to const std::string &
2015-09-25 15:15:59 -04:00
ConjugHybrid.cpp
- fixed a problem with thiocarboxylates/thiolates not being perceived
2015-10-21 20:06:53 +01:00
cptest.cpp
Fixes #384
2015-03-30 07:20:24 +02:00
details.h
add a forgotten file
2014-11-11 08:35:12 +01:00
FindRings.cpp
post review
2015-11-14 08:08:14 +01:00
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
hanoitest.cpp
new canon: fix in special symmetry invariant
2015-11-06 18:05:04 +01:00
itertest.cpp
Progress towards #181
2013-12-14 15:45:45 +01:00
Kekulize.cpp
post review
2015-11-14 08:08:14 +01:00
Matrices.cpp
fix a dumb typo
2015-08-04 04:29:27 +02:00
memtest1.cpp
Silences warnings in tests
2015-10-18 21:20:11 -04:00
MolDiscriminators.cpp
post review
2015-11-14 08:08:14 +01:00
MolOps.cpp
Suppresses Boost warnings
2015-10-18 13:41:03 -04:00
MolOps.h
fix typo in docs
2015-09-11 11:21:43 +02:00
molopstest.cpp
post review
2015-11-14 08:08:14 +01:00
MolPickler.cpp
post review
2015-11-14 08:08:14 +01:00
MolPickler.h
changes suggested by Roger S:
2013-10-08 05:49:54 +02:00
MonomerInfo.h
Major conversion of std::string API to const std::string &
2015-09-25 15:15:59 -04:00
new_canon.cpp
post review
2015-11-14 08:08:14 +01:00
new_canon.h
post review
2015-11-14 08:08:14 +01:00
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
Move the query information functions from Fingerprints to QueryOps.h
2015-08-18 16:41:24 +02:00
QueryOps.h
post review
2015-11-14 08:08:14 +01:00
querytest.cpp
remove Atom::setMass()
2015-03-22 17:57:04 +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 #584
2015-08-27 10:00:35 +02:00
resMolSupplierTest.cpp
- made the ResonanceMolSupplier really lazy, i.e. resonance structure enumeration is only carried out when the user asks for a structure or when the user explicitly request that calling the enumerate() member function. This makes object creation fast and enables calling getNumConjGrps(), getBondConjGrpIdx() and getAtomConjGrpIdx() member function without incurring in the cost of necessarily enumerating resonance structures
2015-11-04 05:39:46 +01:00
Resonance.cpp
- made the ResonanceMolSupplier really lazy, i.e. resonance structure enumeration is only carried out when the user asks for a structure or when the user explicitly request that calling the enumerate() member function. This makes object creation fast and enables calling getNumConjGrps(), getBondConjGrpIdx() and getAtomConjGrpIdx() member function without incurring in the cost of necessarily enumerating resonance structures
2015-11-04 05:39:46 +01:00
Resonance.h
Fix unordered_map header
2015-11-04 18:09:53 -05:00
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
Switches to URANGE_CHECK when appropriate
2015-10-18 21:14:02 -04:00
ROMol.h
Suppresses Boost warnings
2015-10-18 13:41:03 -04:00
RWMol.cpp
post review
2015-11-14 08:08:14 +01:00
RWMol.h
Fixes #384
2015-03-30 07:20:24 +02:00
SanitException.h
Major conversion of std::string API to const std::string &
2015-09-25 15:15:59 -04:00
sanitTest.cpp
Dictionary access is saniztized and optimized.
2015-01-15 12:23:29 -05:00
test1.cpp
Silences warnings in tests
2015-10-18 21:20:11 -04:00
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
Fixes #553
2015-08-09 07:19:46 +02:00
testPickler.cpp
post review
2015-11-14 08:08:14 +01:00
UnitTestQueryMol.py
python3 portability fixes for pandas and the ipython notebook
2014-09-11 23:49:45 +02:00