canon.h

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00001 /* -*-C++-*-
00002 
00003 **********************************************************************
00004 Copyright (C) 2005-2006, eMolecules, Inc. (www.emolecules.com)
00005  
00006 This program is free software; you can redistribute it and/or modify
00007 it under the terms of the GNU General Public License as published by
00008 the Free Software Foundation version 2 of the License.
00009  
00010 This program is distributed in the hope that it will be useful,
00011 but WITHOUT ANY WARRANTY; without even the implied warranty of
00012 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00013 GNU General Public License for more details.
00014 ***********************************************************************
00015 
00016 +======================================================================
00017 | FILE:         canon.h
00018 | AUTHOR:       Craig A. James
00019 | DESCRIPTION:
00020 |       Declarations for canon.cpp
00021 +======================================================================
00022 */
00023 
00024 // Return vector is indexed from zero, corresponds to "atom->GetIdx()-1"
00025 namespace OpenBabel {
00026 
00027 void CanonicalLabels(OBMol *pmol,
00028                      OBBitVec &frag_atoms,
00029                      std::vector<unsigned int> &symmetry_classes,
00030                      std::vector<unsigned int> &canonical_labels);
00031 
00032 } // namespace OpenBabel
00033