canon.h

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/**********************************************************************
canon.h - Canonical labeling.

  Copyright (C) 2009-2010 by Tim Vandermeersch
  Copyright (C) 2005-2006, eMolecules, Inc. (www.emolecules.com)
                           Craig A. James

This file is part of the Open Babel project.
For more information, see <http://openbabel.org/>

This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.

This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
GNU General Public License for more details.
***********************************************************************/

#include <openbabel/bitvec.h>

namespace OpenBabel {

  class OBMol;

  void OBAPI CanonicalLabels(OBMol *mol, const std::vector<unsigned int> &symmetry_classes,
      std::vector<unsigned int> &canonical_labels, const OBBitVec &mask = OBBitVec(),
      int maxSeconds = 5, bool onlyOne = false);

} // namespace OpenBabel