RDKit::GaussianShape::ShapeInput Class Reference

#include <ShapeInput.h>

Public Member Functions
	ShapeInput (const ROMol &mol, int confId=-1, const ShapeInputOptions &opts=ShapeInputOptions(), const ShapeOverlayOptions &overlayOpts=ShapeOverlayOptions())
	ShapeInput (const std::string &str)
	ShapeInput (const ShapeInput &other)
	ShapeInput (ShapeInput &&other)=default
ShapeInput &	operator= (const ShapeInput &other)
ShapeInput &	operator= (ShapeInput &&other)=default
virtual	~ShapeInput ()=default
std::string	toString () const
const std::vector< double > &	getCoords () const
std::vector< RDGeom::Point3D >	getAtomPoints (bool includeColors=false) const
	Fetch the coordinates of the atoms and optionally features.
bool	getNormalized () const
const std::vector< int > &	getTypes () const
unsigned int	getNumAtoms () const
unsigned int	getNumFeatures () const
double	getShapeVolume () const
double	getColorVolume () const
const boost::dynamic_bitset *	getCarbonRadii () const
const std::array< double, 9 > &	calcCanonicalRotation ()
const std::array< double, 3 > &	calcCanonicalTranslation ()
const std::array< double, 3 > &	calcEigenValues ()
const std::array< size_t, 6 > &	calcExtremes ()
std::array< double, 3 >	calcMomentsOfInertia (bool includeColors=false) const
void	normalizeCoords ()
void	transformCoords (RDGeom::Transform3D &xform)
virtual std::unique_ptr< RWMol >	shapeToMol (bool includeColors=true) const

Detailed Description

Definition at line 108 of file ShapeInput.h.

Constructor & Destructor Documentation

ShapeInput() [1/4]

RDKit::GaussianShape::ShapeInput::ShapeInput	(	const ROMol &	mol,
		int	confId = -1,
		const ShapeInputOptions &	opts = ShapeInputOptions(),
		const ShapeOverlayOptions &	overlayOpts = ShapeOverlayOptions() )

Create the ShapeInput object.

Parameters

mol	The molecule of interest
confId	The conformer to use
opts	Options for setting up the shape

Referenced by operator=(), operator=(), ShapeInput(), and ShapeInput().

ShapeInput() [2/4]

RDKit::GaussianShape::ShapeInput::ShapeInput ( const std::string & str )

inline

Definition at line 117 of file ShapeInput.h.

References PRECONDITION.

ShapeInput() [3/4]

RDKit::GaussianShape::ShapeInput::ShapeInput

(

const ShapeInput &

other

)

References ShapeInput().

ShapeInput() [4/4]

RDKit::GaussianShape::ShapeInput::ShapeInput ( ShapeInput && other )

default

References ShapeInput().

~ShapeInput()

virtual RDKit::GaussianShape::ShapeInput::~ShapeInput ( )

virtualdefault

Member Function Documentation

calcCanonicalRotation()

const std::array< double, 9 > & RDKit::GaussianShape::ShapeInput::calcCanonicalRotation

(

)

calcCanonicalTranslation()

const std::array< double, 3 > & RDKit::GaussianShape::ShapeInput::calcCanonicalTranslation

(

)

calcEigenValues()

const std::array< double, 3 > & RDKit::GaussianShape::ShapeInput::calcEigenValues

(

)

calcExtremes()

const std::array< size_t, 6 > & RDKit::GaussianShape::ShapeInput::calcExtremes

(

)

calcMomentsOfInertia()

std::array< double, 3 > RDKit::GaussianShape::ShapeInput::calcMomentsOfInertia

(

bool

includeColors = false

)

const

getAtomPoints()

std::vector< RDGeom::Point3D > RDKit::GaussianShape::ShapeInput::getAtomPoints

(

bool

includeColors = false

)

const

Fetch the coordinates of the atoms and optionally features.

getCarbonRadii()

const boost::dynamic_bitset * RDKit::GaussianShape::ShapeInput::getCarbonRadii ( ) const

inline

Definition at line 154 of file ShapeInput.h.

getColorVolume()

double RDKit::GaussianShape::ShapeInput::getColorVolume ( ) const

inline

Definition at line 153 of file ShapeInput.h.

getCoords()

const std::vector< double > & RDKit::GaussianShape::ShapeInput::getCoords ( ) const

inline

Definition at line 145 of file ShapeInput.h.

getNormalized()

bool RDKit::GaussianShape::ShapeInput::getNormalized ( ) const

inline

Definition at line 148 of file ShapeInput.h.

getNumAtoms()

unsigned int RDKit::GaussianShape::ShapeInput::getNumAtoms ( ) const

inline

Definition at line 150 of file ShapeInput.h.

getNumFeatures()

unsigned int RDKit::GaussianShape::ShapeInput::getNumFeatures ( ) const

inline

Definition at line 151 of file ShapeInput.h.

getShapeVolume()

double RDKit::GaussianShape::ShapeInput::getShapeVolume ( ) const

inline

Definition at line 152 of file ShapeInput.h.

getTypes()

const std::vector< int > & RDKit::GaussianShape::ShapeInput::getTypes ( ) const

inline

Definition at line 149 of file ShapeInput.h.

normalizeCoords()

void RDKit::GaussianShape::ShapeInput::normalizeCoords

(

)

operator=() [1/2]

ShapeInput & RDKit::GaussianShape::ShapeInput::operator=

(

const ShapeInput &

other

)

References ShapeInput().

operator=() [2/2]

ShapeInput & RDKit::GaussianShape::ShapeInput::operator= ( ShapeInput && other )

default

References ShapeInput().

shapeToMol()

virtual std::unique_ptr< RWMol > RDKit::GaussianShape::ShapeInput::shapeToMol ( bool includeColors = true ) const

virtual

toString()

std::string RDKit::GaussianShape::ShapeInput::toString ( ) const

inline

Definition at line 132 of file ShapeInput.h.

References PRECONDITION.

transformCoords()

void RDKit::GaussianShape::ShapeInput::transformCoords

(

RDGeom::Transform3D &

xform

)

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

• ShapeInput.h