RDKit::SynthonSpaceSearch::SynthonShapeInput Class Reference

#include <SynthonShapeInput.h>

Public Member Functions
	SynthonShapeInput (const ROMol &mol, int confId=-1, const GaussianShape::ShapeInputOptions &opts=GaussianShape::ShapeInputOptions(), const GaussianShape::ShapeOverlayOptions &overlayOpts=GaussianShape::ShapeOverlayOptions())
	SynthonShapeInput (const std::string &str)
	SynthonShapeInput (const SynthonShapeInput &)
	SynthonShapeInput (SynthonShapeInput &&)=default
SynthonShapeInput &	operator= (const SynthonShapeInput &)
SynthonShapeInput &	operator= (SynthonShapeInput &&)=default
	~SynthonShapeInput ()=default
void	merge (SynthonShapeInput &&other)
std::string	toString () const
GaussianShape::ShapeInput &	getShapes () const
double	getDummyVolume (unsigned int shapeNum) const
unsigned int	getNumDummyAtoms () const
unsigned int	getNumDummyAtomNbors () const
const std::vector< std::pair< unsigned int, unsigned int > > &	getDummyAtomsAndNbrs () const

Detailed Description

Definition at line 33 of file SynthonShapeInput.h.

Constructor & Destructor Documentation

SynthonShapeInput() [1/4]

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

Referenced by merge(), operator=(), operator=(), SynthonShapeInput(), and SynthonShapeInput().

SynthonShapeInput() [2/4]

RDKit::SynthonSpaceSearch::SynthonShapeInput::SynthonShapeInput ( const std::string & str )

inline

Definition at line 40 of file SynthonShapeInput.h.

References PRECONDITION.

SynthonShapeInput() [3/4]

RDKit::SynthonSpaceSearch::SynthonShapeInput::SynthonShapeInput

(

const SynthonShapeInput &

)

References SynthonShapeInput().

SynthonShapeInput() [4/4]

RDKit::SynthonSpaceSearch::SynthonShapeInput::SynthonShapeInput ( SynthonShapeInput && )

default

References SynthonShapeInput().

~SynthonShapeInput()

RDKit::SynthonSpaceSearch::SynthonShapeInput::~SynthonShapeInput ( )

default

Member Function Documentation

getDummyAtomsAndNbrs()

const std::vector< std::pair< unsigned int, unsigned int > > & RDKit::SynthonSpaceSearch::SynthonShapeInput::getDummyAtomsAndNbrs ( ) const

inline

Definition at line 79 of file SynthonShapeInput.h.

getDummyVolume()

double RDKit::SynthonSpaceSearch::SynthonShapeInput::getDummyVolume

(

unsigned int

shapeNum

)

const

getNumDummyAtomNbors()

unsigned int RDKit::SynthonSpaceSearch::SynthonShapeInput::getNumDummyAtomNbors ( ) const

inline

Definition at line 75 of file SynthonShapeInput.h.

getNumDummyAtoms()

unsigned int RDKit::SynthonSpaceSearch::SynthonShapeInput::getNumDummyAtoms

(

)

const

getShapes()

GaussianShape::ShapeInput & RDKit::SynthonSpaceSearch::SynthonShapeInput::getShapes ( ) const

inline

Definition at line 71 of file SynthonShapeInput.h.

merge()

void RDKit::SynthonSpaceSearch::SynthonShapeInput::merge

(

SynthonShapeInput &&

other

)

References SynthonShapeInput().

operator=() [1/2]

SynthonShapeInput & RDKit::SynthonSpaceSearch::SynthonShapeInput::operator=

(

const SynthonShapeInput &

)

References SynthonShapeInput().

operator=() [2/2]

SynthonShapeInput & RDKit::SynthonSpaceSearch::SynthonShapeInput::operator= ( SynthonShapeInput && )

default

References SynthonShapeInput().

toString()

std::string RDKit::SynthonSpaceSearch::SynthonShapeInput::toString ( ) const

inline

Definition at line 60 of file SynthonShapeInput.h.

References PRECONDITION.

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

• SynthonShapeInput.h