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19 Commits

Author SHA1 Message Date
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
Paolo Tosco
ffa524c87b - added SWIG Java wrappers for ResonanceMolSupplier and 
getResonanceSubstructMatches()
- added a few tests
 2015-11-02 22:45:41 +00:00
Brian Kelley
7240f92ab5 Add First pass at Java FilterCatalog wrapper 2015-09-03 14:55:06 +02:00
Greg Landrum
6d7b2b0914 merge with master 2015-01-22 06:30:51 -05:00
Greg Landrum
cddaf519cd switch to using MolDraw2D in the java wrapper 2015-01-13 07:20:13 +01:00
Greg Landrum
1bc77d9475 get these building again 2014-07-29 04:47:25 +02:00
Greg Landrum
6e27eb3f1f remove some defs that were producing useless results anyway 
Fixes #277
 2014-06-29 15:39:29 +02:00
Greg Landrum
9f4471f872 more on #204 
A few other cleanups
 2014-02-06 06:43:28 +01:00
Greg Landrum
c73792bb21 passing all tests 2014-01-24 05:16:56 +01:00
Greg Landrum
c0dfdb00b1 Fixes #152 2013-11-19 06:15:13 +01:00
Greg Landrum
0639f0c3d4 Merge branch 'PDB_29September2013' 2013-10-16 05:35:12 +02:00
Greg Landrum
d5fac5501b add basic support for O3A to Java wrapper 2013-10-12 16:54:49 +02:00
Greg Landrum
5ce9c06d68 initial pass at adding pdb support into the swig wrappers 2013-10-11 05:51:01 +02:00
Greg Landrum
ee28352889 move the svg drawing code into GraphMol too 2012-12-03 16:03:02 +00:00
Greg Landrum
3a78545b2b fix a leak with getAtoms(); reported by Thomas Veith 2012-11-21 15:31:10 +00:00
Greg Landrum
79740d64a5 fix some leaks in the java wrapper; a more systematic analysis needs to be done here 2012-06-20 03:30:37 +00:00
Greg Landrum
e2d9ed51b3 add svn props 2011-07-01 04:43:39 +00:00
Greg Landrum
800a4c2149 additional functionality required by the knime nodes 2011-04-12 10:07:52 +00:00
Greg Landrum
7e3c70f71a missed some files on the commit 2011-04-08 02:46:35 +00:00