Chemical Data Processing Library C++ API - Version 1.1.1
MolProp/BondFunctions.hpp
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1 /*
2  * BondFunctions.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_BONDFUNCTIONS_HPP
30 #define CDPL_MOLPROP_BONDFUNCTIONS_HPP
31 
32 #include <cstddef>
33 
35 
36 
37 namespace CDPL
38 {
39 
40  namespace Chem
41  {
42 
43  class Bond;
44  class MolecularGraph;
45  } // namespace Chem
46 
47  namespace MolProp
48  {
49 
51 
52  CDPL_MOLPROP_API void setMHMOPiOrder(Chem::Bond& bond, double order);
53 
55 
57 
58 
59  CDPL_MOLPROP_API double calcPolarizability(const Chem::Bond& bond, const Chem::MolecularGraph& molgraph, double damping = 0.75);
60 
61 
62  CDPL_MOLPROP_API bool isInRing(const Chem::Bond& Bond, const Chem::MolecularGraph& molgraph);
63 
64  CDPL_MOLPROP_API bool isInRingOfSize(const Chem::Bond& bond, const Chem::MolecularGraph& molgraph, std::size_t size);
65 
67 
68 
70 
72 
73  CDPL_MOLPROP_API bool isRotatable(const Chem::Bond& bond, const Chem::MolecularGraph& molgraph, bool h_rotors = false, bool ring_bonds = false, bool amide_bonds = false);
74 
76 
77  CDPL_MOLPROP_API bool isAmideBond(const Chem::Bond& bond, const Chem::MolecularGraph& molgraph, bool c_only = false, bool db_o_only = false);
78  } // namespace MolProp
79 } // namespace CDPL
80 
81 #endif // CDPL_MOLPROP_BONDFUNCTIONS_HPP
CDPL::MolProp::isAmideBond
CDPL_MOLPROP_API bool isAmideBond(const Chem::Bond &bond, const Chem::MolecularGraph &molgraph, bool c_only=false, bool db_o_only=false)
CDPL::MolProp::getMHMOPiOrder
CDPL_MOLPROP_API double getMHMOPiOrder(const Chem::Bond &bond)
CDPL::Chem::Bond
Bond.
Definition: Bond.hpp:50
CDPL::MolProp::isRotatable
CDPL_MOLPROP_API bool isRotatable(const Chem::Bond &bond, const Chem::MolecularGraph &molgraph, bool h_rotors=false, bool ring_bonds=false, bool amide_bonds=false)
CDPL::MolProp::setMHMOPiOrder
CDPL_MOLPROP_API void setMHMOPiOrder(Chem::Bond &bond, double order)
CDPL::MolProp::isInRing
CDPL_MOLPROP_API bool isInRing(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL::Chem::MolecularGraph
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL::MolProp::isInRingOfSize
CDPL_MOLPROP_API bool isInRingOfSize(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph, std::size_t size)
CDPL::MolProp::isHeteroAtomHydrogenRotor
CDPL_MOLPROP_API bool isHeteroAtomHydrogenRotor(const Chem::Bond &bond, const Chem::MolecularGraph &molgraph)
CDPL::MolProp::clearMHMOPiOrder
CDPL_MOLPROP_API void clearMHMOPiOrder(Chem::Bond &bond)
CDPL::MolProp::getNumContainingSSSRRings
CDPL_MOLPROP_API std::size_t getNumContainingSSSRRings(const Chem::Atom &atom, const Chem::MolecularGraph &molgraph)
CDPL::MolProp::hasMHMOPiOrder
CDPL_MOLPROP_API bool hasMHMOPiOrder(const Chem::Bond &atom)
CDPL::MolProp::isHydrogenBond
CDPL_MOLPROP_API bool isHydrogenBond(const Chem::Bond &bond)
CDPL
The namespace of the Chemical Data Processing Library.
APIPrefix.hpp
Definition of the preprocessor macro CDPL_MOLPROP_API.
CDPL_MOLPROP_API
#define CDPL_MOLPROP_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
CDPL::MolProp::isHydrogenRotor
CDPL_MOLPROP_API bool isHydrogenRotor(const Chem::Bond &bond, const Chem::MolecularGraph &molgraph)
CDPL::MolProp::calcPolarizability
CDPL_MOLPROP_API double calcPolarizability(const Chem::Bond &bond, const Chem::MolecularGraph &molgraph, double damping=0.75)