canon.h Source File

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canon.h
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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

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