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
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32 //
33 #ifndef MOLDATA3DDESCRIPTORS_2017
34 #define MOLDATA3DDESCRIPTORS_2017
35
36 #include <GraphMol/RDKitBase.h>
37 #include "Data3Ddescriptors.h"
38
39 class MolData3Ddescriptors {
40 private:
41 Data3Ddescriptors data3D;
42
43 public:
44 MolData3Ddescriptors();
45 std::vector<double> GetCharges(const RDKit::ROMol& mol);
46 std::vector<double> GetRelativeMW(const RDKit::ROMol& mol);
47 std::vector<double> GetRelativePol(const RDKit::ROMol& mol);
48 std::vector<double> GetRelativeRcov(const RDKit::ROMol& mol);
49 std::vector<double> GetRelativeENeg(const RDKit::ROMol& mol);
50 std::vector<double> GetRelativeIonPol(const RDKit::ROMol& mol);
51 std::vector<double> GetRelativeVdW(const RDKit::ROMol& mol);
52 std::vector<double> GetUn(int numAtoms);
53 int GetPrincipalQuantumNumber(int AtomicNum);
54 std::vector<double> GetIState(const RDKit::ROMol& mol);
55 std::vector<double> GetIStateDrag(const RDKit::ROMol& mol);
56 std::vector<double> GetEState(const RDKit::ROMol& mol);
57 std::vector<double> GetEState2(const RDKit::ROMol& mol);
58 };
59 #endif
MolData3Ddescriptors::GetRelativeVdW
std::vector< double > GetRelativeVdW(const RDKit::ROMol &mol)
Data3Ddescriptors.h
MolData3Ddescriptors::GetRelativeENeg
std::vector< double > GetRelativeENeg(const RDKit::ROMol &mol)
MolData3Ddescriptors
Definition: MolData3Ddescriptors.h:39
MolData3Ddescriptors::GetUn
std::vector< double > GetUn(int numAtoms)
MolData3Ddescriptors::GetRelativePol
std::vector< double > GetRelativePol(const RDKit::ROMol &mol)
RDKitBase.h
pulls in the core RDKit functionality
RDKit::ROMol
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:103
MolData3Ddescriptors::GetRelativeRcov
std::vector< double > GetRelativeRcov(const RDKit::ROMol &mol)
MolData3Ddescriptors::GetEState2
std::vector< double > GetEState2(const RDKit::ROMol &mol)
Data3Ddescriptors
Definition: Data3Ddescriptors.h:36
MolData3Ddescriptors::GetIStateDrag
std::vector< double > GetIStateDrag(const RDKit::ROMol &mol)
MolData3Ddescriptors::GetRelativeIonPol
std::vector< double > GetRelativeIonPol(const RDKit::ROMol &mol)
MolData3Ddescriptors::GetRelativeMW
std::vector< double > GetRelativeMW(const RDKit::ROMol &mol)
MolData3Ddescriptors::GetCharges
std::vector< double > GetCharges(const RDKit::ROMol &mol)
MolData3Ddescriptors::MolData3Ddescriptors
MolData3Ddescriptors()
MolData3Ddescriptors::GetPrincipalQuantumNumber
int GetPrincipalQuantumNumber(int AtomicNum)
MolData3Ddescriptors::GetIState
std::vector< double > GetIState(const RDKit::ROMol &mol)
MolData3Ddescriptors::GetEState
std::vector< double > GetEState(const RDKit::ROMol &mol)