RDKit::MolDraw2D Class Reference

MolDraw2D is the base class for doing 2D renderings of molecules. More...

#include <MolDraw2D.h>

Inheritance diagram for RDKit::MolDraw2D:

Public Member Functions
	MolDraw2D (int width, int height, int panelWidth, int panelHeight)
	constructor for a particular size
	MolDraw2D (const MolDraw2D &rhs)=delete
	MolDraw2D (MolDraw2D &&rhs)=delete
MolDraw2D &	operator= (const MolDraw2D &rhs)=delete
MolDraw2D &	operator= (MolDraw2D &&rhs)=delete
virtual	~MolDraw2D ()
void	drawMolecule (const ROMol &mol, const std::string &legend, const std::vector< int > *highlight_atoms, const std::vector< int > *highlight_bonds, const std::map< int, DrawColour > *highlight_atom_map=nullptr, const std::map< int, DrawColour > *highlight_bond_map=nullptr, const std::map< int, double > *highlight_radii=nullptr, int confId=-1)
	draw a single molecule
void	drawMolecule (const ROMol &mol, const std::vector< int > *highlight_atoms=nullptr, const std::map< int, DrawColour > *highlight_map=nullptr, const std::map< int, double > *highlight_radii=nullptr, int confId=-1)
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
void	drawMolecule (const ROMol &mol, const std::string &legend, const std::vector< int > *highlight_atoms=nullptr, const std::map< int, DrawColour > *highlight_map=nullptr, const std::map< int, double > *highlight_radii=nullptr, int confId=-1)
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
void	drawMolecule (const ROMol &mol, const std::vector< int > *highlight_atoms, const std::vector< int > *highlight_bonds, const std::map< int, DrawColour > *highlight_atom_map=nullptr, const std::map< int, DrawColour > *highlight_bond_map=nullptr, const std::map< int, double > *highlight_radii=nullptr, int confId=-1)
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
void	drawMoleculeWithHighlights (const ROMol &mol, const std::string &legend, const std::map< int, std::vector< DrawColour > > &highlight_atom_map, const std::map< int, std::vector< DrawColour > > &highlight_bond_map, const std::map< int, double > &highlight_radii, const std::map< int, int > &highlight_linewidth_multipliers, int confId=-1)
	draw molecule with multiple colours allowed per atom.
void	drawMolecules (const std::vector< ROMol * > &mols, const std::vector< std::string > *legends=nullptr, const std::vector< std::vector< int > > *highlight_atoms=nullptr, const std::vector< std::vector< int > > *highlight_bonds=nullptr, const std::vector< std::map< int, DrawColour > > *highlight_atom_maps=nullptr, const std::vector< std::map< int, DrawColour > > *highlight_bond_maps=nullptr, const std::vector< std::map< int, double > > *highlight_radii=nullptr, const std::vector< int > *confIds=nullptr)
	draw multiple molecules in a grid
void	drawReaction (const ChemicalReaction &rxn, bool highlightByReactant=false, const std::vector< DrawColour > *highlightColorsReactants=nullptr, const std::vector< int > *confIds=nullptr)
	draw a ChemicalReaction
std::pair< int, int >	getMolSize (const ROMol &mol, const std::string &legend="", const std::vector< int > *highlight_atoms=nullptr, const std::vector< int > *highlight_bonds=nullptr, const std::map< int, DrawColour > *highlight_atom_map=nullptr, const std::map< int, DrawColour > *highlight_bond_map=nullptr, const std::map< int, double > *highlight_radii=nullptr, int confId=-1)
	returns the size of the box for the molecule with current drawing settings
virtual void	clearDrawing ()
	clears the contents of the drawing
virtual void	drawLine (const Point2D &cds1, const Point2D &cds2, bool rawCoords=false)=0
virtual void	drawPolygon (const std::vector< Point2D > &cds, bool rawCoords=false)=0
virtual void	drawLine (const Point2D &cds1, const Point2D &cds2, const DrawColour &col1, const DrawColour &col2, bool rawCoords=false)
	draw a line where the ends are different colours
virtual void	drawTriangle (const Point2D &cds1, const Point2D &cds2, const Point2D &cds3, bool rawCoords=false)
	draw a triangle
virtual void	drawEllipse (const Point2D &cds1, const Point2D &cds2, bool rawCoords=false)
	draw an ellipse
virtual void	drawArc (const Point2D &centre, double radius, double ang1, double ang2, bool rawCoords=false)
virtual void	drawArc (const Point2D &centre, double xradius, double yradius, double ang1, double ang2, bool rawCoords=false)
virtual void	drawRect (const Point2D &cds1, const Point2D &cds2, bool rawCoords=false)
	draw a rectangle given two opposite corners
virtual void	drawAttachmentLine (const Point2D &cds1, const Point2D &cds2, const DrawColour &col, double len=1.0, unsigned int nSegments=16, bool rawCoords=false)
virtual void	drawWavyLine (const Point2D &cds1, const Point2D &cds2, const DrawColour &col1, const DrawColour &col2, unsigned int nSegments=16, double vertOffset=0.05, bool rawCoords=false)
	draw a wavy line like that used to indicate unknown stereochemistry
virtual void	drawArrow (const Point2D &cds1, const Point2D &cds2, bool asPolygon=false, double frac=0.05, double angle=M_PI/6, const DrawColour &col=DrawColour(0.0, 0.0, 0.0), bool rawCoords=false)
	Draw an arrow with either lines or a filled head (when asPolygon is true)
virtual void	drawPlus (const Point2D &cds, int plusWidth, const DrawColour &col, bool rawCoords=false)
virtual void	drawString (const std::string &str, const Point2D &cds, bool rawCoords=false)
	drawString centres the string on cds.
virtual void	drawString (const std::string &str, const Point2D &cds, MolDraw2D_detail::TextAlignType align, bool rawCoords=false)
const std::vector< Point2D > &	atomCoords () const
const std::vector< std::pair< std::string, MolDraw2D_detail::OrientType > > &	atomSyms () const
	returns the atomic symbols of the activeMolIdx_ molecule
int	width () const
	return the width of the drawing area.
int	height () const
	return the height of the drawing area.
int	panelWidth () const
	return the width of the drawing panels.
int	panelHeight () const
	return the height of the drawing panels.
void	setFlexiMode (bool mode)
bool	flexiMode () const
int	drawHeight () const
double	getDrawLineWidth () const
double	scale () const
void	setScale (double newScale)
	explicitly sets the scaling factors for the drawing
void	setScale (int width, int height, const Point2D &minv, const Point2D &maxv, const ROMol *mol=nullptr)
void	setOffset (int x, int y)
	sets the drawing offset (in drawing coords)
Point2D	offset () const
	returns the drawing offset (in drawing coords)
Point2D	minPt () const
	returns the minimum point of the drawing (in molecular coords)
Point2D	range () const
	returns the width and height of the grid (in molecular coords)
virtual double	fontSize () const
	font size in drawing coordinate units. That's probably pixels.
virtual void	setFontSize (double new_size)
virtual void	setColour (const DrawColour &col)
	sets the current draw color
virtual DrawColour	colour () const
	returns the current draw color
virtual void	setDash (const DashPattern &patt)
	sets the current dash pattern
virtual const DashPattern &	dash () const
	returns the current dash pattern
virtual void	setLineWidth (double width)
	sets the current line width
virtual double	lineWidth () const
	returns the current line width
virtual void	getStringSize (const std::string &label, double &label_width, double &label_height) const
void	getLabelSize (const std::string &label, MolDraw2D_detail::OrientType orient, double &label_width, double &label_height) const
void	getStringExtremes (const std::string &label, MolDraw2D_detail::OrientType orient, const Point2D &cds, double &x_min, double &y_min, double &x_max, double &y_max) const
virtual void	tagAtoms (const ROMol &mol)
virtual bool	fillPolys () const
	set whether or not polygons are being filled
virtual void	setFillPolys (bool val)
	returns either or not polygons should be filled
MolDrawOptions &	drawOptions ()
	returns our current drawing options
const MolDrawOptions &	drawOptions () const
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
virtual bool	supportsAnnotations () const
void	setActiveMolIdx (int newIdx)
bool	hasActiveAtmIdx () const
int	getActiveAtmIdx1 () const
int	getActiveAtmIdx2 () const
void	setActiveAtmIdx (int at_idx1=-1, int at_idx2=-1)
bool	hasActiveBndIdx () const
int	getActiveBndIdx () const
void	setActiveBndIdx (int bnd_idx=-1)
void	setActiveClass (std::string actClass=std::string(""))
std::string	getActiveClass () const
Transformations
virtual Point2D	getDrawCoords (const Point2D &mol_cds) const
virtual Point2D	getDrawCoords (int at_num) const
	returns the drawing coordinates of a particular atom
virtual Point2D	getAtomCoords (const std::pair< int, int > &screen_cds) const
virtual Point2D	getAtomCoords (const std::pair< double, double > &screen_cds) const
virtual Point2D	getAtomCoords (int at_num) const

Protected Attributes
std::unique_ptr< MolDraw2D_detail::DrawText >	text_drawer_
std::string	d_activeClass
bool	needs_init_ = true
std::vector< std::pair< std::string, std::string > >	d_metadata
unsigned int	d_numMetadataEntries = 0

Detailed Description

MolDraw2D is the base class for doing 2D renderings of molecules.

Definition at line 47 of file MolDraw2D.h.

Constructor & Destructor Documentation

MolDraw2D() [1/3]

RDKit::MolDraw2D::MolDraw2D	(	int	width,
		int	height,
		int	panelWidth,
		int	panelHeight
	)

constructor for a particular size

Parameters

width	: width (in pixels) of the rendering set this to -1 to have the canvas size set automatically
height	: height (in pixels) of the rendering set this to -1 to have the canvas size set automatically
panelWidth	: (optional) width (in pixels) of a single panel
panelHeight	: (optional) height (in pixels) of a single panel

The panelWidth and panelHeight arguments are used to provide the sizes of the panels individual molecules are drawn in when drawMolecules() is called.

MolDraw2D() [2/3]

RDKit::MolDraw2D::MolDraw2D ( const MolDraw2D &  rhs )

delete

MolDraw2D() [3/3]

RDKit::MolDraw2D::MolDraw2D ( MolDraw2D &&  rhs )

delete

~MolDraw2D()

virtual RDKit::MolDraw2D::~MolDraw2D ( )

virtual

Member Function Documentation

atomCoords()

const std::vector< Point2D > & RDKit::MolDraw2D::atomCoords

(

)

const

returns the coordinates of the atoms of the activeMolIdx_ molecule in molecular coordinates.

atomSyms()

const std::vector< std::pair< std::string, MolDraw2D_detail::OrientType > > & RDKit::MolDraw2D::atomSyms

(

)

const

returns the atomic symbols of the activeMolIdx_ molecule

clearDrawing()

virtual void RDKit::MolDraw2D::clearDrawing ( )

inlinevirtual

clears the contents of the drawing

Reimplemented in RDKit::MolDraw2Dwx, RDKit::MolDraw2DCairo, RDKit::MolDraw2DJS, RDKit::MolDraw2DSVG, and RDKit::MolDraw2DQt.

Definition at line 212 of file MolDraw2D.h.

colour()

virtual DrawColour RDKit::MolDraw2D::colour ( ) const

inlinevirtual

returns the current draw color

Definition at line 380 of file MolDraw2D.h.

dash()

virtual const DashPattern & RDKit::MolDraw2D::dash ( ) const

inlinevirtual

returns the current dash pattern

Definition at line 384 of file MolDraw2D.h.

drawArc() [1/2]

virtual void RDKit::MolDraw2D::drawArc ( const Point2D &  centre, double  radius, double  ang1, double  ang2, bool  rawCoords = false  )

virtual

drawArc() [2/2]

virtual void RDKit::MolDraw2D::drawArc ( const Point2D &  centre, double  xradius, double  yradius, double  ang1, double  ang2, bool  rawCoords = false  )

virtual

drawArrow()

virtual void RDKit::MolDraw2D::drawArrow ( const Point2D &  cds1, const Point2D &  cds2, bool  asPolygon = false, double  frac = 0.05, double  angle = M_PI/6, const DrawColour &  col = DrawColour(0.0, 0.0, 0.0), bool  rawCoords = false  )

virtual

Draw an arrow with either lines or a filled head (when asPolygon is true)

drawAttachmentLine()

virtual void RDKit::MolDraw2D::drawAttachmentLine ( const Point2D &  cds1, const Point2D &  cds2, const DrawColour &  col, double  len = 1.0, unsigned int  nSegments = 16, bool  rawCoords = false  )

virtual

draw a line indicating the presence of an attachment point (normally a squiggle line perpendicular to a bond)

drawEllipse()

virtual void RDKit::MolDraw2D::drawEllipse ( const Point2D &  cds1, const Point2D &  cds2, bool  rawCoords = false  )

virtual

draw an ellipse

Reimplemented in RDKit::MolDraw2DJS, and RDKit::MolDraw2DSVG.

drawHeight()

int RDKit::MolDraw2D::drawHeight ( ) const

inline

Definition at line 349 of file MolDraw2D.h.

drawLine() [1/2]

virtual void RDKit::MolDraw2D::drawLine ( const Point2D &  cds1, const Point2D &  cds2, bool  rawCoords = false  )

pure virtual

draws a line from cds1 to cds2 using the current drawing style in atom coords. If rawCoords is passed as true, the coordinates are used as is, if not they are assumed to be in the molecule coordinate frame and converted with getDrawCoords into canvas coords.

Implemented in RDKit::MolDraw2DCairo, RDKit::MolDraw2DJS, RDKit::MolDraw2DSVG, and RDKit::MolDraw2DQt.

drawLine() [2/2]

virtual void RDKit::MolDraw2D::drawLine ( const Point2D &  cds1, const Point2D &  cds2, const DrawColour &  col1, const DrawColour &  col2, bool  rawCoords = false  )

virtual

draw a line where the ends are different colours

A Whole bunch of drawing primitives. They may be over-ridden by different renderers, or they may be implemented in terms of drawLine and drawPolygon above. If rawCoords is passed as true,

drawMolecule() [1/4]

void RDKit::MolDraw2D::drawMolecule	(	const ROMol &	mol,
		const std::string &	legend,
		const std::vector< int > *	highlight_atoms,
		const std::vector< int > *	highlight_bonds,
		const std::map< int, DrawColour > *	highlight_atom_map = nullptr,
		const std::map< int, DrawColour > *	highlight_bond_map = nullptr,
		const std::map< int, double > *	highlight_radii = nullptr,
		int	confId = -1
	)

draw a single molecule

Parameters

mol	: the molecule to draw
legend	: the legend (to be drawn under the molecule)
highlight_atoms	: (optional) vector of atom ids to highlight
highlight_atoms	: (optional) vector of bond ids to highlight
highlight_atom_map	: (optional) map from atomId -> DrawColour providing the highlight colors. If not provided the default highlight colour from drawOptions() will be used.
highlight_bond_map	: (optional) map from bondId -> DrawColour providing the highlight colors. If not provided the default highlight colour from drawOptions() will be used.
highlight_radii	: (optional) map from atomId -> radius (in molecule coordinates) for the radii of atomic highlights. If not provided the default value from drawOptions() will be used.
confId	: (optional) conformer ID to be used for atomic coordinates

drawMolecule() [2/4]

void RDKit::MolDraw2D::drawMolecule	(	const ROMol &	mol,
		const std::string &	legend,
		const std::vector< int > *	highlight_atoms = nullptr,
		const std::map< int, DrawColour > *	highlight_map = nullptr,
		const std::map< int, double > *	highlight_radii = nullptr,
		int	confId = -1
	)

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

drawMolecule() [3/4]

void RDKit::MolDraw2D::drawMolecule	(	const ROMol &	mol,
		const std::vector< int > *	highlight_atoms,
		const std::vector< int > *	highlight_bonds,
		const std::map< int, DrawColour > *	highlight_atom_map = nullptr,
		const std::map< int, DrawColour > *	highlight_bond_map = nullptr,
		const std::map< int, double > *	highlight_radii = nullptr,
		int	confId = -1
	)

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

drawMolecule() [4/4]

void RDKit::MolDraw2D::drawMolecule	(	const ROMol &	mol,
		const std::vector< int > *	highlight_atoms = nullptr,
		const std::map< int, DrawColour > *	highlight_map = nullptr,
		const std::map< int, double > *	highlight_radii = nullptr,
		int	confId = -1
	)

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

drawMolecules()

void RDKit::MolDraw2D::drawMolecules	(	const std::vector< ROMol * > &	mols,
		const std::vector< std::string > *	legends = nullptr,
		const std::vector< std::vector< int > > *	highlight_atoms = nullptr,
		const std::vector< std::vector< int > > *	highlight_bonds = nullptr,
		const std::vector< std::map< int, DrawColour > > *	highlight_atom_maps = nullptr,
		const std::vector< std::map< int, DrawColour > > *	highlight_bond_maps = nullptr,
		const std::vector< std::map< int, double > > *	highlight_radii = nullptr,
		const std::vector< int > *	confIds = nullptr
	)

draw multiple molecules in a grid

Parameters

mols	: the molecules to draw
legends	: (optional) the legends (to be drawn under the molecules)
highlight_atoms	: (optional) vectors of atom ids to highlight
highlight_atoms	: (optional) vectors of bond ids to highlight
highlight_atom_map	: (optional) maps from atomId -> DrawColour providing the highlight colors. If not provided the default highlight colour from drawOptions() will be used.
highlight_bond_map	: (optional) maps from bondId -> DrawColour providing the highlight colors. If not provided the default highlight colour from drawOptions() will be used.
highlight_radii	: (optional) maps from atomId -> radius (in molecule coordinates) for the radii of atomic highlights. If not provided the default value from drawOptions() will be used.
confId	: (optional) conformer IDs to be used for atomic coordinates

The panelWidth and panelHeight values will be used to determine the number of rows and columns to be drawn. Theres not a lot of error checking here, so if you provide too many molecules for the number of panes things are likely to get screwed up. If the number of rows or columns ends up being <= 1, molecules will be being drawn in a single row/column.

drawMoleculeWithHighlights()

void RDKit::MolDraw2D::drawMoleculeWithHighlights	(	const ROMol &	mol,
		const std::string &	legend,
		const std::map< int, std::vector< DrawColour > > &	highlight_atom_map,
		const std::map< int, std::vector< DrawColour > > &	highlight_bond_map,
		const std::map< int, double > &	highlight_radii,
		const std::map< int, int > &	highlight_linewidth_multipliers,
		int	confId = -1
	)

draw molecule with multiple colours allowed per atom.

Parameters

mol	: the molecule to draw
legend	: the legend (to be drawn under the molecule)
highlight_atom_map	: map from atomId -> DrawColours providing the highlight colours.
highlight_bond_map	: map from bondId -> DrawColours providing the highlight colours for the bonds. If the highlight style is Lasso (as opposed to the default CircleAndLine) then the colours in the highlight_bond_map will be ignored, although the entries in the map will control which bonds are highlighted. The lasso will be coloured according to the associated atom colours.
highlight_radii	: map from atomId -> radius (in molecule coordinates) for the radii of atomic highlights. If not provided for an index, the default value from drawOptions() will be used.
highlight_linewidth_multipliers	: map from atomId -> int, used to vary the width the highlight lines. Only active if drawOptions().fillHighlights is false.
confId	: (optional) conformer ID to be used for atomic coordinates

drawOptions() [1/2]

MolDrawOptions & RDKit::MolDraw2D::drawOptions ( )

inline

returns our current drawing options

Definition at line 422 of file MolDraw2D.h.

drawOptions() [2/2]

const MolDrawOptions & RDKit::MolDraw2D::drawOptions ( ) const

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 424 of file MolDraw2D.h.

drawPlus()

virtual void RDKit::MolDraw2D::drawPlus ( const Point2D &  cds, int  plusWidth, const DrawColour &  col, bool  rawCoords = false  )

virtual

drawPolygon()

virtual void RDKit::MolDraw2D::drawPolygon ( const std::vector< Point2D > &  cds, bool  rawCoords = false  )

pure virtual

draw a polygon. Note that if fillPolys() returns false, it doesn't close the path. If you want it to in that case, you do it explicitly yourself. If rawCoords is passed as true, the coordinates are used as is, if not they are assumed to be in the molecule coordinate frame and converted with getDrawCoords into canvas coords.

Implemented in RDKit::MolDraw2DCairo, RDKit::MolDraw2DJS, RDKit::MolDraw2DSVG, and RDKit::MolDraw2DQt.

drawReaction()

void RDKit::MolDraw2D::drawReaction	(	const ChemicalReaction &	rxn,
		bool	highlightByReactant = false,
		const std::vector< DrawColour > *	highlightColorsReactants = nullptr,
		const std::vector< int > *	confIds = nullptr
	)

draw a ChemicalReaction

Parameters

rxn	: the reaction to draw
highlightByReactant	: (optional) if this is set, atoms and bonds will be highlighted based on which reactant they come from. Atom map numbers will not be shown.
highlightColorsReactants	: (optional) provide a vector of colors for the reactant highlighting.
confIds	: (optional) vector of confIds to use for rendering. These are numbered by reactants, then agents, then products.

drawRect()

virtual void RDKit::MolDraw2D::drawRect ( const Point2D &  cds1, const Point2D &  cds2, bool  rawCoords = false  )

virtual

draw a rectangle given two opposite corners

drawString() [1/2]

virtual void RDKit::MolDraw2D::drawString ( const std::string &  str, const Point2D &  cds, bool  rawCoords = false  )

virtual

drawString centres the string on cds.

drawString() [2/2]

virtual void RDKit::MolDraw2D::drawString ( const std::string &  str, const Point2D &  cds, MolDraw2D_detail::TextAlignType  align, bool  rawCoords = false  )

virtual

drawTriangle()

virtual void RDKit::MolDraw2D::drawTriangle ( const Point2D &  cds1, const Point2D &  cds2, const Point2D &  cds3, bool  rawCoords = false  )

virtual

draw a triangle

drawWavyLine()

virtual void RDKit::MolDraw2D::drawWavyLine ( const Point2D &  cds1, const Point2D &  cds2, const DrawColour &  col1, const DrawColour &  col2, unsigned int  nSegments = 16, double  vertOffset = 0.05, bool  rawCoords = false  )

virtual

draw a wavy line like that used to indicate unknown stereochemistry

Reimplemented in RDKit::MolDraw2DCairo, RDKit::MolDraw2DJS, RDKit::MolDraw2DSVG, and RDKit::MolDraw2DQt.

fillPolys()

virtual bool RDKit::MolDraw2D::fillPolys ( ) const

inlinevirtual

set whether or not polygons are being filled

Definition at line 417 of file MolDraw2D.h.

flexiMode()

bool RDKit::MolDraw2D::flexiMode ( ) const

inline

Definition at line 347 of file MolDraw2D.h.

fontSize()

virtual double RDKit::MolDraw2D::fontSize ( ) const

virtual

font size in drawing coordinate units. That's probably pixels.

getActiveAtmIdx1()

int RDKit::MolDraw2D::getActiveAtmIdx1 ( ) const

inline

Definition at line 430 of file MolDraw2D.h.

getActiveAtmIdx2()

int RDKit::MolDraw2D::getActiveAtmIdx2 ( ) const

inline

Definition at line 431 of file MolDraw2D.h.

getActiveBndIdx()

int RDKit::MolDraw2D::getActiveBndIdx ( ) const

inline

Definition at line 434 of file MolDraw2D.h.

getActiveClass()

std::string RDKit::MolDraw2D::getActiveClass ( ) const

inline

Definition at line 441 of file MolDraw2D.h.

getAtomCoords() [1/3]

virtual Point2D RDKit::MolDraw2D::getAtomCoords ( const std::pair< double, double > &  screen_cds ) const

virtual

transform a point from drawing coordinates to the molecule coordinate system. Prefers globalDrawTrans_ if it exists, otherwise uses drawMols_[activeMolIdx_].

getAtomCoords() [2/3]

virtual Point2D RDKit::MolDraw2D::getAtomCoords ( const std::pair< int, int > &  screen_cds ) const

virtual

Prefers globalDrawTrans_ if it exists, otherwise uses drawMols_[activeMolIdx_].

getAtomCoords() [3/3]

virtual Point2D RDKit::MolDraw2D::getAtomCoords ( int  at_num ) const

virtual

returns the molecular coordinates of a particular atom. at_num refers to the atom in activeMolIdx_.

getDrawCoords() [1/2]

virtual Point2D RDKit::MolDraw2D::getDrawCoords ( const Point2D &  mol_cds ) const

virtual

transform a point from the molecule coordinate system into the drawing coordinate system. Prefers globalDrawTrans_ if it exists, otherwise uses drawMols_[activeMolIdx_].

getDrawCoords() [2/2]

virtual Point2D RDKit::MolDraw2D::getDrawCoords ( int  at_num ) const

virtual

returns the drawing coordinates of a particular atom

getDrawLineWidth()

double RDKit::MolDraw2D::getDrawLineWidth

(

)

const

getLabelSize()

void RDKit::MolDraw2D::getLabelSize	(	const std::string &	label,
		MolDraw2D_detail::OrientType	orient,
		double &	label_width,
		double &	label_height
	)		const

getMolSize()

std::pair< int, int > RDKit::MolDraw2D::getMolSize	(	const ROMol &	mol,
		const std::string &	legend = "",
		const std::vector< int > *	highlight_atoms = nullptr,
		const std::vector< int > *	highlight_bonds = nullptr,
		const std::map< int, DrawColour > *	highlight_atom_map = nullptr,
		const std::map< int, DrawColour > *	highlight_bond_map = nullptr,
		const std::map< int, double > *	highlight_radii = nullptr,
		int	confId = -1
	)

returns the size of the box for the molecule with current drawing settings

getStringExtremes()

void RDKit::MolDraw2D::getStringExtremes	(	const std::string &	label,
		MolDraw2D_detail::OrientType	orient,
		const Point2D &	cds,
		double &	x_min,
		double &	y_min,
		double &	x_max,
		double &	y_max
	)		const

getStringSize()

virtual void RDKit::MolDraw2D::getStringSize ( const std::string &  label, double &  label_width, double &  label_height  ) const

virtual

using the current scale, work out the size of the label in molecule coordinates.

Bear in mind when implementing this, that, for example, NH2 will appear as NH₂ to convey that the 2 is a subscript, and this needs to accounted for in the width and height.

Reimplemented in RDKit::MolDraw2Dwx.

hasActiveAtmIdx()

bool RDKit::MolDraw2D::hasActiveAtmIdx ( ) const

inline

Definition at line 429 of file MolDraw2D.h.

hasActiveBndIdx()

bool RDKit::MolDraw2D::hasActiveBndIdx ( ) const

inline

Definition at line 433 of file MolDraw2D.h.

height()

int RDKit::MolDraw2D::height ( ) const

inline

return the height of the drawing area.

Definition at line 332 of file MolDraw2D.h.

lineWidth()

virtual double RDKit::MolDraw2D::lineWidth ( ) const

inlinevirtual

returns the current line width

Definition at line 391 of file MolDraw2D.h.

minPt()

Point2D RDKit::MolDraw2D::minPt

(

)

const

returns the minimum point of the drawing (in molecular coords)

offset()

Point2D RDKit::MolDraw2D::offset ( ) const

inline

returns the drawing offset (in drawing coords)

Definition at line 366 of file MolDraw2D.h.

operator=() [1/2]

MolDraw2D & RDKit::MolDraw2D::operator= ( const MolDraw2D &  rhs )

delete

operator=() [2/2]

MolDraw2D & RDKit::MolDraw2D::operator= ( MolDraw2D &&  rhs )

delete

panelHeight()

int RDKit::MolDraw2D::panelHeight ( ) const

inline

return the height of the drawing panels.

Definition at line 336 of file MolDraw2D.h.

panelWidth()

int RDKit::MolDraw2D::panelWidth ( ) const

inline

return the width of the drawing panels.

Definition at line 334 of file MolDraw2D.h.

range()

Point2D RDKit::MolDraw2D::range

(

)

const

returns the width and height of the grid (in molecular coords)

scale()

double RDKit::MolDraw2D::scale

(

)

const

returns the drawing scale (conversion from molecular coords -> drawing coords)

setActiveAtmIdx()

void RDKit::MolDraw2D::setActiveAtmIdx	(	int	at_idx1 = -1,
		int	at_idx2 = -1
	)

setActiveBndIdx()

void RDKit::MolDraw2D::setActiveBndIdx ( int  bnd_idx = -1 )

inline

Definition at line 435 of file MolDraw2D.h.

setActiveClass()

void RDKit::MolDraw2D::setActiveClass ( std::string  actClass = std::string("") )

inline

Definition at line 438 of file MolDraw2D.h.

setActiveMolIdx()

void RDKit::MolDraw2D::setActiveMolIdx

(

int

newIdx

)

setColour()

virtual void RDKit::MolDraw2D::setColour ( const DrawColour &  col )

inlinevirtual

sets the current draw color

Reimplemented in RDKit::MolDraw2Dwx, RDKit::MolDraw2DCairo, RDKit::MolDraw2DSVG, and RDKit::MolDraw2DQt.

Definition at line 378 of file MolDraw2D.h.

setDash()

virtual void RDKit::MolDraw2D::setDash ( const DashPattern &  patt )

inlinevirtual

sets the current dash pattern

Definition at line 382 of file MolDraw2D.h.

setFillPolys()

virtual void RDKit::MolDraw2D::setFillPolys ( bool  val )

inlinevirtual

returns either or not polygons should be filled

Definition at line 419 of file MolDraw2D.h.

setFlexiMode()

void RDKit::MolDraw2D::setFlexiMode ( bool  mode )

inline

when FlexiMode is set, molecules will always be drawn with the default values for bond length, font size, etc.

Definition at line 340 of file MolDraw2D.h.

setFontSize()

virtual void RDKit::MolDraw2D::setFontSize ( double  new_size )

virtual

Reimplemented in RDKit::MolDraw2Dwx.

setLineWidth()

virtual void RDKit::MolDraw2D::setLineWidth ( double  width )

inlinevirtual

sets the current line width

Definition at line 387 of file MolDraw2D.h.

setOffset()

void RDKit::MolDraw2D::setOffset ( int  x, int  y  )

inline

sets the drawing offset (in drawing coords)

Definition at line 361 of file MolDraw2D.h.

setScale() [1/2]

void RDKit::MolDraw2D::setScale

(

double

newScale

)

explicitly sets the scaling factors for the drawing

setScale() [2/2]

void RDKit::MolDraw2D::setScale	(	int	width,
		int	height,
		const Point2D &	minv,
		const Point2D &	maxv,
		const ROMol *	mol = nullptr
	)

supportsAnnotations()

virtual bool RDKit::MolDraw2D::supportsAnnotations ( ) const

inlinevirtual

Definition at line 426 of file MolDraw2D.h.

tagAtoms()

virtual void RDKit::MolDraw2D::tagAtoms ( const ROMol &  mol )

inlinevirtual

adds additional information about the atoms to the output. Does not make sense for all renderers.

Reimplemented in RDKit::MolDraw2DSVG, and RDKit::MolDraw2DSVG.

Definition at line 415 of file MolDraw2D.h.

References RDUNUSED_PARAM.

width()

int RDKit::MolDraw2D::width ( ) const

inline

return the width of the drawing area.

Definition at line 330 of file MolDraw2D.h.

Member Data Documentation

d_activeClass

std::string RDKit::MolDraw2D::d_activeClass

protected

Definition at line 445 of file MolDraw2D.h.

d_metadata

std::vector<std::pair<std::string, std::string> > RDKit::MolDraw2D::d_metadata

protected

Definition at line 447 of file MolDraw2D.h.

d_numMetadataEntries

unsigned int RDKit::MolDraw2D::d_numMetadataEntries = 0

protected

Definition at line 448 of file MolDraw2D.h.

needs_init_

bool RDKit::MolDraw2D::needs_init_ = true

protected

Definition at line 446 of file MolDraw2D.h.

text_drawer_

std::unique_ptr<MolDraw2D_detail::DrawText> RDKit::MolDraw2D::text_drawer_

protected

Definition at line 444 of file MolDraw2D.h.

---

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

• MolDraw2D.h