src

chiral.h File Reference

Detect chiral atoms and molecules. More...

#include "matrix.h"

Go to the source code of this file.

Namespaces

namespace  OpenBabel

Functions

void GraphPotentials (OBMol &mol, std::vector< double > &pot)
 Calculate the Graph Potentials of a molecule.
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 *)
 Calculate the signed volume for an atom.
double signed_volume (const vector3 &a, const vector3 &b, const vector3 &c, const vector3 &d)
 Calculate a signed volume given a set of 4 coordinates.
void GetChirality (OBMol &mol, std::vector< int > &chirality)
int GetParity4Ref (vector< unsigned int > pref)
 Calculates parity of a vector of 4 items.
bool CorrectChirality (OBMol &mol, OBAtom *atm, atomreftype i, atomreftype o)

Detailed Description

Detect chiral atoms and molecules.