chiral.h File Reference

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Namespaces | Functions
chiral.h File Reference
`#include <vector>`
`#include <openbabel/matrix.h>`
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## Namespaces
namespace | OpenBabel
## Functions
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)
double | CalcSignedVolume (OBMol &mol, OBAtom *, bool ReZeroZ=true)
double | signed_volume (const vector3 &a, const vector3 &b, const vector3 &c, const vector3 &d)
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)

## Detailed Description

Detect chiral atoms and molecules.

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