RDKit: MolData3Ddescriptors.h Source File

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MolData3Ddescriptors.h
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1//
2// Copyright (c) 2016, Guillaume GODIN
3// All rights reserved.
4//
5// Redistribution and use in source and binary forms, with or without
6// modification, are permitted provided that the following conditions are
7// met:
8//
9// * Redistributions of source code must retain the above copyright
10// notice, this list of conditions and the following disclaimer.
11// * Redistributions in binary form must reproduce the above
12// copyright notice, this list of conditions and the following
13// disclaimer in the documentation and/or other materials provided
14// with the distribution.
15// * Neither the name of Institue of Cancer Research.
16// nor the names of its contributors may be used to endorse or promote
17// products derived from this software without specific prior written
18// permission.
19//
20// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
21// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
22// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
23// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
24// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
25// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
26// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
27// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
28// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
29// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
30// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
31//
32//
33#include <RDGeneral/export.h>
34#ifndef MOLDATA3DDESCRIPTORS_2017
35#define MOLDATA3DDESCRIPTORS_2017
36
37#include <GraphMol/RDKitBase.h>
38#include "Data3Ddescriptors.h"
39
40 class RDKIT_DESCRIPTORS_EXPORT MolData3Ddescriptors {
41 private:
42 Data3Ddescriptors data3D;
43
44 public:
45 MolData3Ddescriptors();
46 std::vector<double> GetCharges(const RDKit::ROMol &mol);
47 std::vector<double> GetRelativeMW(const RDKit::ROMol &mol);
48 std::vector<double> GetCustomAtomProp(const RDKit::ROMol &mol,
49 const std::string &customAtomPropName);
50 std::vector<double> GetRelativePol(const RDKit::ROMol &mol);
51 std::vector<double> GetRelativeRcov(const RDKit::ROMol &mol);
52 std::vector<double> GetRelativeENeg(const RDKit::ROMol &mol);
53 std::vector<double> GetRelativeIonPol(const RDKit::ROMol &mol);
54 std::vector<double> GetRelativeVdW(const RDKit::ROMol &mol);
55 std::vector<double> GetUn(int numAtoms);
56 int GetPrincipalQuantumNumber(int AtomicNum);
57 std::vector<double> GetIState(const RDKit::ROMol &mol);
58 std::vector<double> GetIStateDrag(const RDKit::ROMol &mol);
59 std::vector<double> GetEState(const RDKit::ROMol &mol);
60 std::vector<double> GetEState2(const RDKit::ROMol &mol);
61};
62#endif
Data3Ddescriptors.h
RDKitBase.h
pulls in the core RDKit functionality
Data3Ddescriptors
Definition Data3Ddescriptors.h:37
MolData3Ddescriptors::GetPrincipalQuantumNumber
int GetPrincipalQuantumNumber(int AtomicNum)
MolData3Ddescriptors::GetEState
std::vector< double > GetEState(const RDKit::ROMol &mol)
MolData3Ddescriptors::GetRelativePol
std::vector< double > GetRelativePol(const RDKit::ROMol &mol)
MolData3Ddescriptors::MolData3Ddescriptors
MolData3Ddescriptors()
MolData3Ddescriptors::GetRelativeIonPol
std::vector< double > GetRelativeIonPol(const RDKit::ROMol &mol)
MolData3Ddescriptors::GetEState2
std::vector< double > GetEState2(const RDKit::ROMol &mol)
MolData3Ddescriptors::GetRelativeENeg
std::vector< double > GetRelativeENeg(const RDKit::ROMol &mol)
MolData3Ddescriptors::GetRelativeMW
std::vector< double > GetRelativeMW(const RDKit::ROMol &mol)
MolData3Ddescriptors::GetIStateDrag
std::vector< double > GetIStateDrag(const RDKit::ROMol &mol)
MolData3Ddescriptors::GetRelativeVdW
std::vector< double > GetRelativeVdW(const RDKit::ROMol &mol)
MolData3Ddescriptors::GetCharges
std::vector< double > GetCharges(const RDKit::ROMol &mol)
MolData3Ddescriptors::GetCustomAtomProp
std::vector< double > GetCustomAtomProp(const RDKit::ROMol &mol, const std::string &customAtomPropName)
MolData3Ddescriptors::GetIState
std::vector< double > GetIState(const RDKit::ROMol &mol)
MolData3Ddescriptors::GetRelativeRcov
std::vector< double > GetRelativeRcov(const RDKit::ROMol &mol)
MolData3Ddescriptors::GetUn
std::vector< double > GetUn(int numAtoms)
RDKit::ROMol
Definition ROMol.h:199
export.h
RDKIT_DESCRIPTORS_EXPORT
#define RDKIT_DESCRIPTORS_EXPORT
Definition export.h:113