/usr/include/openbabel-2.0/openbabel/canon.h is in libopenbabel-dev 2.3.2+dfsg-3.
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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;
/**
* Calculate the canonical labels for the molecule. Stereochemistry is
* included in the algorithm and the canonical labels. The result will be
* stored in @p canonical_labels.
*
* @param mol The molecule.
* @param symmetry_classes The symmetry_classes for the molecule. These can
* be obtained using the OBGraphSym class.
* @param canonical_labels Reference to the object to store the results in.
* @param mask The fragment to label. When the bit for an atom is set, it is
* included in the fragment. If no bits are set, all atoms will be included.
* Atoms are indexed from 1 (i.e. OBAtom::GetIdx()).
* @param maxSeconds Timeout in seconds.
* @param onlyOne If true, the first found labels are returned. These are
* canonical labels without considering stereochemistry and other attributes
* not included in the symmetry classes.
*
* @return The canonical labels for the molecule in @p canonical_labels.
*
* @see @ref canonical_code_algorithm
* @since 2.3
*/
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
//! \file canon.h
//! \brief Canonical labeling.
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