OBGraphSym Class Reference

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Public Member Functions | Static Public Attributes
OBGraphSym Class Reference

`#include <openbabel/graphsym.h>`

List of all members.

## Public Member Functions
| OBGraphSym (OBMol *pmol, const OBBitVec *frag_atoms=NULL)
virtual | ~OBGraphSym ()
int | GetSymmetry (std::vector< unsigned int > &symmetry_classes)
void | ClearSymmetry ()
## Static Public Attributes
static const unsigned int | NoSymmetryClass = 0x7FFFFFFF

## Detailed Description

Handle and perceive graph symmtery for canonical numbering .

Since:
  version 2.3

## Constructor & Destructor Documentation

OBGraphSym | ( | OBMol * | pmol,
|  | const OBBitVec * | frag_atoms = `NULL`
| ) |  |

Constructor.

~OBGraphSym | ( |  | ) | `[virtual]`

Destructor.

## Member Function Documentation

int GetSymmetry | ( | std::vector< unsigned int > & | symmetry_classes | ) |

Calculate the symmetry classes for the molecule. The result will be stored in `symmetry_classes`.

The results in `symmetry_classes` will be ordered by symmetry classes. Use the OBAtom* pointer in the std::pair to match the atoms with the right symmetry classes.

Returns:
  The number of symmetry classes.

Referenced by OpenBabel::FindAutomorphisms().

void ClearSymmetry | ( |  | ) |

Clear the symmetry classes data stored in the molecule specified when construting the OBGraphSym object.

Referenced by OBGraphSym::GetSymmetry().

## Member Data Documentation

const unsigned int NoSymmetryClass = 0x7FFFFFFF`[static]`

The documentation for this class was generated from the following files:

- graphsym.h
- graphsym.cpp

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