MolData3Ddescriptors.h
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//
// Copyright (c) 2016, Guillaume GODIN
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#include <RDGeneral/export.h>
#ifndef MOLDATA3DDESCRIPTORS_2017
#define MOLDATA3DDESCRIPTORS_2017
#include <GraphMol/RDKitBase.h>
#include "Data3Ddescriptors.h"
class RDKIT_DESCRIPTORS_EXPORT MolData3Ddescriptors {
private:
Data3Ddescriptors data3D;
public:
MolData3Ddescriptors();
std::vector<double> GetCharges(const RDKit::ROMol& mol);
std::vector<double> GetRelativeMW(const RDKit::ROMol& mol);
std::vector<double> GetCustomAtomProp(const RDKit::ROMol& mol,
const std::string& customAtomPropName);
std::vector<double> GetRelativePol(const RDKit::ROMol& mol);
std::vector<double> GetRelativeRcov(const RDKit::ROMol& mol);
std::vector<double> GetRelativeENeg(const RDKit::ROMol& mol);
std::vector<double> GetRelativeIonPol(const RDKit::ROMol& mol);
std::vector<double> GetRelativeVdW(const RDKit::ROMol& mol);
std::vector<double> GetUn(int numAtoms);
int GetPrincipalQuantumNumber(int AtomicNum);
std::vector<double> GetIState(const RDKit::ROMol& mol);
std::vector<double> GetIStateDrag(const RDKit::ROMol& mol);
std::vector<double> GetEState(const RDKit::ROMol& mol);
std::vector<double> GetEState2(const RDKit::ROMol& mol);
};
#endif
Data3Ddescriptors.h
RDKitBase.h
pulls in the core RDKit functionality
Data3Ddescriptors
Definition: Data3Ddescriptors.h:37
MolData3Ddescriptors
Definition: MolData3Ddescriptors.h:40
MolData3Ddescriptors::GetPrincipalQuantumNumber
int GetPrincipalQuantumNumber(int AtomicNum)
MolData3Ddescriptors::GetIStateDrag
std::vector< double > GetIStateDrag(const RDKit::ROMol &mol)
MolData3Ddescriptors::GetUn
std::vector< double > GetUn(int numAtoms)
MolData3Ddescriptors::GetCharges
std::vector< double > GetCharges(const RDKit::ROMol &mol)
MolData3Ddescriptors::MolData3Ddescriptors
MolData3Ddescriptors()
MolData3Ddescriptors::GetRelativeIonPol
std::vector< double > GetRelativeIonPol(const RDKit::ROMol &mol)
MolData3Ddescriptors::GetCustomAtomProp
std::vector< double > GetCustomAtomProp(const RDKit::ROMol &mol, const std::string &customAtomPropName)
MolData3Ddescriptors::GetEState
std::vector< double > GetEState(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::GetRelativeVdW
std::vector< double > GetRelativeVdW(const RDKit::ROMol &mol)
MolData3Ddescriptors::GetRelativePol
std::vector< double > GetRelativePol(const RDKit::ROMol &mol)
MolData3Ddescriptors::GetRelativeRcov
std::vector< double > GetRelativeRcov(const RDKit::ROMol &mol)
MolData3Ddescriptors::GetIState
std::vector< double > GetIState(const RDKit::ROMol &mol)
MolData3Ddescriptors::GetEState2
std::vector< double > GetEState2(const RDKit::ROMol &mol)
RDKit::ROMol
Definition: ROMol.h:178
export.h
RDKIT_DESCRIPTORS_EXPORT
#define RDKIT_DESCRIPTORS_EXPORT
Definition: export.h:105