Open Babel: canon.h Source File

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00001 /**********************************************************************
00002 canon.h - Canonical labeling.
00003 
00004   Copyright (C) 2009-2010 by Tim Vandermeersch
00005   Copyright (C) 2005-2006, eMolecules, Inc. (www.emolecules.com)
00006                            Craig A. James
00007 
00008 This file is part of the Open Babel project.
00009 For more information, see <http://openbabel.org/>
00010 
00011 This program is free software; you can redistribute it and/or modify
00012 it under the terms of the GNU General Public License as published by
00013 the Free Software Foundation version 2 of the License.
00014 
00015 This program is distributed in the hope that it will be useful,
00016 but WITHOUT ANY WARRANTY; without even the implied warranty of
00017 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00018 GNU General Public License for more details.
00019 ***********************************************************************/
00020 
00021 #include <openbabel/bitvec.h>
00022 
00023 namespace OpenBabel {
00024 
00025   class OBMol;
00026 
00049   void OBAPI CanonicalLabels(OBMol *mol, const std::vector<unsigned int> &symmetry_classes,
00050       std::vector<unsigned int> &canonical_labels, const OBBitVec &mask = OBBitVec(),
00051       int maxSeconds = 5, bool onlyOne = false);
00052 
00053 } // namespace OpenBabel
00054