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 OBAPI 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
This file is part of the documentation for Open Babel, version 2.2.0.
1.5.6.