chiral.h File Reference
Detect chiral atoms and molecules. More...
#include <vector>
#include <openbabel/matrix.h>
This graph shows which files directly or indirectly include this file:
Go to the source code of this file.
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.
