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7f71c7033df488479ec59104e81a552fc64b5c4b
rdkit/Code/JavaWrappers
History
Paolo Tosco 7f71c7033d - 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
- fixed some int/unsigned int inconsistencies
- now bonds and atoms with do not belong to conjugated groups
  get a -1 index
- added a few Python wrappers
- added a few tests
- removed unused variables from Code/GraphMol/ForceFieldHelpers/MMFF/Builder.cpp
- fixed ResonanceMolSupplier Java wrappers which were really broken
2015-11-03 14:57:56 +00:00
..
csharp_wrapper
add Int_List to SWIG wrappers
2015-10-12 07:34:57 +02:00
gmwrapper
- made the ResonanceMolSupplier really lazy, i.e. resonance structure
2015-11-03 14:57:56 +00:00
AddHs.i
add svn props
2011-07-01 04:43:39 +00:00
Atom_doc.i
add svn props
2011-07-01 04:43:39 +00:00
Atom.i
small changes in java wrappers
2013-10-23 08:09:18 +02:00
AtomIterators.i
add svn props
2011-07-01 04:43:39 +00:00
AtomPairs.i
add svn props
2011-07-01 04:43:39 +00:00
AvalonLib.i
initial addition of avalontoolkit support
2011-12-23 06:17:39 +00:00
BitOps.i
add svn props
2011-07-01 04:43:39 +00:00
Bond_doc.i
add svn props
2011-07-01 04:43:39 +00:00
Bond.i
fixes greglandrum/rdkit#32
2013-05-17 05:15:17 +02:00
BondIterators_doc.i
add svn props
2011-07-01 04:43:39 +00:00
BondIterators.i
add svn props
2011-07-01 04:43:39 +00:00
boost_tuple.i
initial support for an explicit MolDraw2DSVG object; bring the csharp wrappers somewhat up-to-date
2015-02-04 07:16:30 +01:00
build_docs.sh
add
2011-04-08 02:48:25 +00:00
Canon.i
add svn props
2011-07-01 04:43:39 +00:00
ChemReactions_doc.i
add svn props
2011-07-01 04:43:39 +00:00
ChemReactions.i
add useSmiles support to java wrapper
2014-04-11 08:51:43 +02:00
ChemTransforms.i
do not include fragmentOnSomeBonds() in the SWIG wrappers
2014-07-03 05:05:12 +02:00
CMakeLists.txt
Fix Boost_Serialization dependencies ordering - link as late as possible.
2015-09-11 14:01:12 +00:00
Conformer_doc.i
add svn props
2011-07-01 04:43:39 +00:00
Conformer.i
add svn props
2011-07-01 04:43:39 +00:00
Descriptors.i
remove USR references from SWIG wrappers
2013-10-08 05:48:40 +02:00
DistGeom.i
add svn props
2011-07-01 04:43:39 +00:00
DiversityPick.h
Code/RDBoost/Exceptions.h moved to Code/RDGeneral
2015-03-16 21:40:40 +01:00
DiversityPick.i
add support for a diversity picker to java wrapper
2011-10-08 12:59:40 +00:00
ErrorGenerator.i
add svn props
2011-07-01 04:43:39 +00:00
ExplicitBitVect_doc.i
add svn props
2011-07-01 04:43:39 +00:00
ExplicitBitVect.i
get the swig wrappers building. this required disabling the bitsSet version of the ctor for ExplicitBitVect
2014-04-12 07:12:09 +02:00
extend_std_vector.i
stop including our own std_vector.i, instead just extend the one provided with swig; duplicate the std_list file into the csharp wrapper in case it ends up needing to be different
2012-11-21 16:11:16 +00:00
FilterCatalog_doc.i
Updated docs
2015-09-10 11:34:41 -04:00
FilterCatalog.i
Use class based Deserialize method
2015-09-10 08:18:24 -04:00
FilterCatalogParams_doc.i
Updated docs
2015-09-10 11:34:41 -04:00
FilterCatalogs_doc.i
Updated docs
2015-09-10 11:34:41 -04:00
Fingerprints.i
plug a fingerprint core leak in the SWIG wrappers
2013-03-29 17:17:08 +00:00
FMCS.i
changes to the SWIG wrappers to get them working on windows
2015-04-15 05:32:06 +01:00
ForceField.i
patch a leak
2013-12-06 03:39:00 +01:00
GenericRDKitException.h
Major conversion of std::string API to const std::string &
2015-09-25 15:15:59 -04:00
Inchi.i
add svn props
2011-07-01 04:43:39 +00:00
Lipinski.java
Added a stricter definition of rotatable bonds as a new function in the CPP, Python, Java and DB cartridges
2014-01-29 11:43:33 +00:00
make_templates.py
python3 portability fixes for pandas and the ipython notebook
2014-09-11 23:49:45 +02:00
MolDraw2D.i
support supplying highlight radii
2015-03-04 07:21:03 +01:00
MolOps.i
sync with trunk
2012-06-29 03:41:00 +00:00
MolSupplier.i
- made the ResonanceMolSupplier really lazy, i.e. resonance structure
2015-11-03 14:57:56 +00:00
MolTransforms.i
add svn props
2011-07-01 04:43:39 +00:00
MolWriters.i
add svn props
2011-07-01 04:43:39 +00:00
MonomerInfo.i
first java wrappers of pdb stuff
2013-10-11 18:06:09 +02:00
MorganFingerprints.i
add svn props
2011-07-01 04:43:39 +00:00
parse_doxy_html.py
python3 portability fixes for pandas and the ipython notebook
2014-09-11 23:49:45 +02:00
PeriodicTable_doc.i
add svn props
2011-07-01 04:43:39 +00:00
PeriodicTable.i
add svn props
2011-07-01 04:43:39 +00:00
Point3D_doc.i
add svn props
2011-07-01 04:43:39 +00:00
point.i
add svn props
2011-07-01 04:43:39 +00:00
QueryAtom_doc.i
add svn props
2011-07-01 04:43:39 +00:00
QueryAtom.i
add svn props
2011-07-01 04:43:39 +00:00
QueryBond_doc.i
add svn props
2011-07-01 04:43:39 +00:00
QueryBond.i
add svn props
2011-07-01 04:43:39 +00:00
QueryOps.i
update the flex files; get the swig wrappers building on the mac
2012-10-08 12:08:24 +00:00
RDKFuncs_doc.i
add svn props
2011-07-01 04:43:39 +00:00
RDKitExceptions.i
Code/RDBoost/Exceptions.h moved to Code/RDGeneral
2015-03-16 23:06:50 +01:00
RingInfo_doc.i
add svn props
2011-07-01 04:43:39 +00:00
RingInfo.i
add svn props
2011-07-01 04:43:39 +00:00
Rings.i
add svn props
2011-07-01 04:43:39 +00:00
ROMol_doc.i
add svn props
2011-07-01 04:43:39 +00:00
ROMol.i
- made the ResonanceMolSupplier really lazy, i.e. resonance structure
2015-11-03 14:57:56 +00:00
RWMol_doc.i
add svn props
2011-07-01 04:43:39 +00:00
RWMol.i
initial pass at adding pdb support into the swig wrappers
2013-10-11 05:51:01 +02:00
SanitException.i
add svn props
2011-07-01 04:43:39 +00:00
SDMolSupplier_doc.i
add svn props
2011-07-01 04:43:39 +00:00
SmartsWrite.i
add svn props
2011-07-01 04:43:39 +00:00
SmilesMolSupplier_doc.i
add svn props
2011-07-01 04:43:39 +00:00
SmilesParse.i
add support for replacements in smiles and smarts.
2011-07-07 05:45:31 +00:00
SmilesWrite.i
add svn props
2011-07-01 04:43:39 +00:00
SmilesWriter_doc.i
add svn props
2011-07-01 04:43:39 +00:00
Subgraphs.i
add svn props
2011-07-01 04:43:39 +00:00
TDTMolSupplier_doc.i
add svn props
2011-07-01 04:43:39 +00:00
TDTWriter_doc.i
add svn props
2011-07-01 04:43:39 +00:00
Transform2D_doc.i
add svn props
2011-07-01 04:43:39 +00:00
Transform3D_doc.i
add svn props
2011-07-01 04:43:39 +00:00
transforms.i
add svn props
2011-07-01 04:43:39 +00:00
types.i
add svn props
2011-07-01 04:43:39 +00:00