Chemical Data Processing Library C++ API - Version 1.1.1
CDPL
ConfGen
ConfGen/MoleculeFunctions.hpp
Go to the documentation of this file.
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/*
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* MoleculeFunctions.hpp
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*
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* This file is part of the Chemical Data Processing Toolkit
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*
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* Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
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*
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* This library is free software; you can redistribute it and/or
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* modify it under the terms of the GNU Lesser General Public
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* License as published by the Free Software Foundation; either
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* version 2 of the License, or (at your option) any later version.
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*
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* This library is distributed in the hope that it will be useful,
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* but WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
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* Lesser General Public License for more details.
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*
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* You should have received a copy of the GNU Lesser General Public License
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* along with this library; see the file COPYING. If not, write to
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* the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
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* Boston, MA 02111-1307, USA.
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*/
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#ifndef CDPL_CONFGEN_MOLECULEFUNCTIONS_HPP
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#define CDPL_CONFGEN_MOLECULEFUNCTIONS_HPP
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#include "
CDPL/ConfGen/APIPrefix.hpp
"
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namespace
CDPL
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{
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namespace
Chem
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{
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class
Molecule;
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}
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namespace
ConfGen
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{
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CDPL_CONFGEN_API
void
prepareForConformerGeneration
(
Chem::Molecule
& mol,
bool
canonicalize
=
false
);
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}
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}
// namespace CDPL
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#endif // CDPL_CONFGEN_MOLECULEFUNCTIONS_HPP
CDPL::Chem::Molecule
Molecule.
Definition:
Molecule.hpp:49
APIPrefix.hpp
Definition of the preprocessor macro CDPL_CONFGEN_API.
CDPL_CONFGEN_API
#define CDPL_CONFGEN_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::ConfGen::prepareForConformerGeneration
CDPL_CONFGEN_API void prepareForConformerGeneration(Chem::Molecule &mol, bool canonicalize=false)
CDPL::Chem::canonicalize
CDPL_CHEM_API void canonicalize(MolecularGraph &molgraph, const AtomCompareFunction &func, bool atoms=true, bool atom_nbrs=true, bool bonds=true, bool bond_atoms=false)
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