3 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
Greg Landrum	c7ef21088b	add initial version of new swig wrappers	2011-04-07 05:22:00 +00:00