I understand the problem. However, I don't think it can be done from Python. After some googling, I can't see any evidence that SWIG supports functors in Python. You could double-check this on the SWIG user mailing list.
- Noel On 16 April 2012 07:58, Klniu <em...@klniu.com> wrote: > Hi there > > I have used FindAutomorphisms function in python to caculate > automorphisms as below: > > automorphs = ob.vvpairUIntUInt() > ob.FindAutomorphisms(self.mol.OBMol, automorphs, symclasses > > but my molecule is too big, so the variable automorphs needs a lot of ram. > So I want using FindAutomorphisms in C++ like this: > > void FindAutomorphisms(OBIsomorphismMapper::Functor & *functor*,OBMol * * > mol*, const std::vector< unsigned int > & *symmetry_classes*, const > OBBitVec & *mask* = OBBitVec() ) > My question is, how can I make a OBIsomorphismMapper::Functor in python > to handle the automorphism every time? > > Thanks > Hugh > > > ------------------------------------------------------------------------------ > For Developers, A Lot Can Happen In A Second. > Boundary is the first to Know...and Tell You. > Monitor Your Applications in Ultra-Fine Resolution. Try it FREE! > http://p.sf.net/sfu/Boundary-d2dvs2 > > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > >
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