chiral.cpp File Reference

Detect chiral atoms and molecules. More...

#include <openbabel/babelconfig.h>
#include <list>
#include <openbabel/mol.h>
#include <openbabel/chiral.h>
#include <openbabel/math/matrix3x3.h>

Namespaces
namespace	OpenBabel
Functions
void	GetChirality (OBMol &mol, std::vector< int > &chirality)
int	GetParity4Ref (std::vector< unsigned int > pref)
bool	CorrectChirality (OBMol &mol, OBAtom *atm, atomreftype i=input, atomreftype o=output)
double	CalcSignedVolume (OBMol &mol, OBAtom *, bool ReZeroZ=true)
double	signed_volume (const vector3 &a, const vector3 &b, const vector3 &c, const vector3 &d)
void	GraphPotentials (OBMol &mol, std::vector< double > &pot)
void	construct_g_matrix (OBMol &mol, std::vector< std::vector< double > > &m)
void	construct_c_matrix (OBMol &mol, std::vector< std::vector< double > > &m)

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Detailed Description

Detect chiral atoms and molecules.