#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 )

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

MolData3Ddescriptors.h

Public Member Functions