RDKit::Conformer Class Reference

The class for representing 2D or 3D conformation of a molecule. More...

#include <Conformer.h>

List of all members.

Public Member Functions
	Conformer ()
	Constructor.
	Conformer (unsigned int numAtoms)
	Constructor with number of atoms specified ID specification.
	Conformer (const Conformer &other)
	Copy COnstructor: initialize from a second conformation.
	~Conformer ()
	Destructor.
void	resize (unsigned int size)
void	reserve (unsigned int size)
	Reserve more space for atom position.
ROMol &	getOwningMol () const
	Get the molecule that oqns this conformation.
const RDGeom::POINT3D_VECT &	getPositions () const
	Get a const reference to the vector of atom positions.
RDGeom::POINT3D_VECT &	getPositions ()
	Get a reference to the atom positions.
const RDGeom::Point3D &	getAtomPos (unsigned int atomId) const
	Get the position of the specified atom.
RDGeom::Point3D &	getAtomPos (unsigned int atomId)
	Get the position of the specified atom.
void	setAtomPos (unsigned int atomId, const RDGeom::Point3D &position)
	Set the position of the specified atom.
unsigned int	getId () const
	get the ID of this conformer
void	setId (unsigned int id)
	set the ID of this conformer
unsigned int	getNumAtoms () const
	Get the number of atoms.
bool	is3D () const
void	set3D (bool v)
Protected Member Functions
void	setOwningMol (ROMol *mol)
	Set owning moelcule.
void	setOwningMol (ROMol &mol)
	Set owning moelcule.
Friends
class	ROMol

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Detailed Description

The class for representing 2D or 3D conformation of a molecule.

This class contains

• a pointer to the owing molecule
• a vector of 3D points (positions of atoms)

Definition at line 37 of file Conformer.h.

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Constructor & Destructor Documentation

RDKit::Conformer::Conformer

(

)

[inline]

Constructor.

Definition at line 43 of file Conformer.h.

RDKit::Conformer::Conformer

(

unsigned int

numAtoms

)

[inline]

Constructor with number of atoms specified ID specification.

Definition at line 48 of file Conformer.h.

RDKit::Conformer::Conformer

(

const Conformer &

other

)

Copy COnstructor: initialize from a second conformation.

RDKit::Conformer::~Conformer

(

)

[inline]

Destructor.

Definition at line 61 of file Conformer.h.

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Member Function Documentation

void RDKit::Conformer::resize

(

unsigned int

size

)

[inline]

Resize the conformer so that more atoms location can be added. Useful, for e.g., when adding hydrogens

Definition at line 65 of file Conformer.h.

void RDKit::Conformer::reserve

(

unsigned int

size

)

[inline]

Reserve more space for atom position.

Definition at line 70 of file Conformer.h.

ROMol& RDKit::Conformer::getOwningMol

(

)

const [inline]

Get the molecule that oqns this conformation.

Definition at line 75 of file Conformer.h.

const RDGeom::POINT3D_VECT& RDKit::Conformer::getPositions

(

)

const

Get a const reference to the vector of atom positions.

RDGeom::POINT3D_VECT& RDKit::Conformer::getPositions

(

)

Get a reference to the atom positions.

const RDGeom::Point3D& RDKit::Conformer::getAtomPos

(

unsigned int

atomId

)

const

Get the position of the specified atom.

RDGeom::Point3D& RDKit::Conformer::getAtomPos

(

unsigned int

atomId

)

Get the position of the specified atom.

void RDKit::Conformer::setAtomPos	(	unsigned int	atomId,
		const RDGeom::Point3D &	position
	)			[inline]

Set the position of the specified atom.

Definition at line 90 of file Conformer.h.

unsigned int RDKit::Conformer::getId

(

)

const [inline]

get the ID of this conformer

Definition at line 99 of file Conformer.h.

void RDKit::Conformer::setId

(

unsigned int

id

)

[inline]

set the ID of this conformer

Definition at line 102 of file Conformer.h.

unsigned int RDKit::Conformer::getNumAtoms

(

)

const [inline]

Get the number of atoms.

Definition at line 107 of file Conformer.h.

bool RDKit::Conformer::is3D

(

)

const [inline]

Definition at line 111 of file Conformer.h.

void RDKit::Conformer::set3D

(

bool

v

)

[inline]

Definition at line 114 of file Conformer.h.

void RDKit::Conformer::setOwningMol

(

ROMol *

mol

)

[protected]

Set owning moelcule.

void RDKit::Conformer::setOwningMol

(

ROMol &

mol

)

[protected]

Set owning moelcule.

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Friends And Related Function Documentation

friend class ROMol [friend]

Definition at line 40 of file Conformer.h.

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

• Conformer.h