MolData3Ddescriptors Class Reference

#include <MolData3Ddescriptors.h>

Public Member Functions
	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)

Detailed Description

Definition at line 40 of file MolData3Ddescriptors.h.

Constructor & Destructor Documentation

MolData3Ddescriptors()

MolData3Ddescriptors::MolData3Ddescriptors

(

)

Member Function Documentation

GetCharges()

std::vector< double > MolData3Ddescriptors::GetCharges

(

const RDKit::ROMol &

mol

)

GetCustomAtomProp()

std::vector< double > MolData3Ddescriptors::GetCustomAtomProp	(	const RDKit::ROMol &	mol,
		const std::string &	customAtomPropName )

GetEState()

std::vector< double > MolData3Ddescriptors::GetEState

(

const RDKit::ROMol &

mol

)

GetEState2()

std::vector< double > MolData3Ddescriptors::GetEState2

(

const RDKit::ROMol &

mol

)

GetIState()

std::vector< double > MolData3Ddescriptors::GetIState

(

const RDKit::ROMol &

mol

)

GetIStateDrag()

std::vector< double > MolData3Ddescriptors::GetIStateDrag

(

const RDKit::ROMol &

mol

)

GetPrincipalQuantumNumber()

int MolData3Ddescriptors::GetPrincipalQuantumNumber

(

int

AtomicNum

)

GetRelativeENeg()

std::vector< double > MolData3Ddescriptors::GetRelativeENeg

(

const RDKit::ROMol &

mol

)

GetRelativeIonPol()

std::vector< double > MolData3Ddescriptors::GetRelativeIonPol

(

const RDKit::ROMol &

mol

)

GetRelativeMW()

std::vector< double > MolData3Ddescriptors::GetRelativeMW

(

const RDKit::ROMol &

mol

)

GetRelativePol()

std::vector< double > MolData3Ddescriptors::GetRelativePol

(

const RDKit::ROMol &

mol

)

GetRelativeRcov()

std::vector< double > MolData3Ddescriptors::GetRelativeRcov

(

const RDKit::ROMol &

mol

)

GetRelativeVdW()

std::vector< double > MolData3Ddescriptors::GetRelativeVdW

(

const RDKit::ROMol &

mol

)

GetUn()

std::vector< double > MolData3Ddescriptors::GetUn

(

int

numAtoms

)

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The documentation for this class was generated from the following file:

• MolData3Ddescriptors.h