#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) |