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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
bitvec.h
Fast and efficient bitstring class.
OpenBabel::OBBitVec
A speed-optimized vector of bits.
Definition bitvec.h:58
OpenBabel::OBMol
Molecule Class.
Definition mol.h:121
OpenBabel
Global namespace for all Open Babel code.
Definition alias.h:23
OpenBabel::CanonicalLabels
void 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)
Definition canon.cpp:1632