Greg Landrum 5992c6fd23 - 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 ...

- now bonds and atoms with do not belong to conjugated groups get a -1 index
- added a few Python wrappers
- added a few tests

2015-11-04 05:39:46 +01:00

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