canon.h File Reference

Canonical numbering of SMILES, molecules and fragments. More...

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Namespaces

namespace OpenBabel

Functions

void CanonicalLabels (OBMol *pmol, OBBitVec &frag_atoms, std::vector< unsigned int > &symmetry_classes, std::vector< unsigned int > &canonical_labels)

Detailed Description

Canonical numbering of SMILES, molecules and fragments.


Namespaces
namespace	OpenBabel
Functions
void	CanonicalLabels (OBMol *pmol, OBBitVec &frag_atoms, std::vector< unsigned int > &symmetry_classes, std::vector< unsigned int > &canonical_labels)