Chemical Data Processing Library C++ API - Version 1.1.1
BondContainerFunctions.hpp
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1 /*
2  * BondContainerFunctions.hpp
3  *
4  * This file is part of the Chemical Data Processing Toolkit
5  *
6  * Copyright (C) 2003 Thomas Seidel <thomas.seidel@univie.ac.at>
7  *
8  * This library is free software; you can redistribute it and/or
9  * modify it under the terms of the GNU Lesser General Public
10  * License as published by the Free Software Foundation; either
11  * version 2 of the License, or (at your option) any later version.
12  *
13  * This library is distributed in the hope that it will be useful,
14  * but WITHOUT ANY WARRANTY; without even the implied warranty of
15  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
16  * Lesser General Public License for more details.
17  *
18  * You should have received a copy of the GNU Lesser General Public License
19  * along with this library; see the file COPYING. If not, write to
20  * the Free Software Foundation, Inc., 59 Temple Place - Suite 330,
21  * Boston, MA 02111-1307, USA.
22  */
23 
29 #ifndef CDPL_MOLPROP_BONDCONTAINERFUNCTIONS_HPP
30 #define CDPL_MOLPROP_BONDCONTAINERFUNCTIONS_HPP
31 
32 #include <cstddef>
33 
35 
36 
37 namespace CDPL
38 {
39 
40  namespace Chem
41  {
42 
43  class BondContainer;
44  }
45 
46  namespace MolProp
47  {
48 
50 
51  CDPL_MOLPROP_API std::size_t getExplicitBondCount(const Chem::BondContainer& cntnr, std::size_t order, bool inc_aro = true);
52 
54 
56 
58 
60 
62  } // namespace MolProp
63 } // namespace CDPL
64 
65 #endif // CDPL_MOLPROP_BONDCONTAINERFUNCTIONS_HPP
CDPL::MolProp::getAromaticBondCount
CDPL_MOLPROP_API std::size_t getAromaticBondCount(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL::MolProp::getExplicitHydrogenBondCount
CDPL_MOLPROP_API std::size_t getExplicitHydrogenBondCount(const Chem::BondContainer &cntnr)
CDPL::MolProp::getHeavyBondCount
CDPL_MOLPROP_API std::size_t getHeavyBondCount(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL
The namespace of the Chemical Data Processing Library.
CDPL::MolProp::getRingBondCount
CDPL_MOLPROP_API std::size_t getRingBondCount(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
APIPrefix.hpp
Definition of the preprocessor macro CDPL_MOLPROP_API.
CDPL::Chem::BondContainer
A common interface for data-structures that support a random access to stored Chem::Bond instances.
Definition: BondContainer.hpp:54
CDPL_MOLPROP_API
#define CDPL_MOLPROP_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::MolProp::getExplicitChainBondCount
CDPL_MOLPROP_API std::size_t getExplicitChainBondCount(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL::MolProp::getExplicitBondCount
CDPL_MOLPROP_API std::size_t getExplicitBondCount(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)