#include <MolDraw2DQt.h>

Inheritance diagram for RDKit::MolDraw2DQt:

Public Member Functions
	MolDraw2DQt (int width, int height, QPainter *qp, int panelWidth=-1, int panelHeight=-1, bool noFreetype=false)

void	setColour (const DrawColour &col) override
	sets the current draw color More...

void	drawLine (const Point2D &cds1, const Point2D &cds2) override

void	drawChar (char c, const Point2D &cds)

void	drawPolygon (const std::vector< Point2D > &cds) override

void	clearDrawing () override
	clears the contents of the drawing More...

Public Member Functions inherited from RDKit::MolDraw2D
	MolDraw2D (int width, int height, int panelWidth, int panelHeight)
	constructor for a particular size More...

virtual	~MolDraw2D ()

virtual Point2D	getDrawCoords (const Point2D &mol_cds) const

virtual Point2D	getDrawCoords (int at_num) const
	returns the drawing coordinates of a particular atom More...

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
	returns the molecular coordinates of a particular atom More...

virtual int	width () const
	return the width of the drawing area. More...

virtual int	height () const
	return the height of the drawing area. More...

virtual int	panelWidth () const
	return the width of the drawing panels. More...

virtual int	panelHeight () const
	return the height of the drawing panels. More...

virtual int	drawHeight () const

double	scale () const

void	calculateScale (int width, int height, const ROMol &mol, const std::vector< int > highlight_atoms=nullptr, const std::map< int, double > highlight_radii=nullptr, int confId=-1)

void	calculateScale (int width, int height, const std::vector< ROMol * > &mols, const std::vector< std::vector< int >> highlight_atoms, const std::vector< std::map< int, double >> highlight_radii, const std::vector< int > *confIds, std::vector< std::unique_ptr< RWMol >> &tmols)

void	centrePicture (int width, int height)

void	setScale (int width, int height, const Point2D &minv, const Point2D &maxv, const ROMol *mol=nullptr)
	explicitly sets the scaling factors for the drawing More...

void	setOffset (int x, int y)
	sets the drawing offset (in drawing coords) More...

Point2D	offset () const
	returns the drawing offset (in drawing coords) More...

Point2D	minPt () const
	returns the minimum point of the drawing (in molecular coords) More...

Point2D	range () const
	returns the width and height of the grid (in molecular coords) More...

virtual double	fontSize () const
	font size in drawing coordinate units. That's probably pixels. More...

virtual void	setFontSize (double new_size)

virtual DrawColour	colour () const
	returns the current draw color More...

virtual void	setDash (const DashPattern &patt)
	sets the current dash pattern More...

virtual const DashPattern &	dash () const
	returns the current dash pattern More...

virtual void	setLineWidth (int width)
	sets the current line width More...

virtual int	lineWidth () const
	returns the current line width More...

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

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

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

virtual void	drawString (const std::string &str, const Point2D &cds)
	drawString centres the string on cds. More...

virtual void	drawString (const std::string &str, const Point2D &cds, TextAlignType align)

virtual void	drawTriangle (const Point2D &cds1, const Point2D &cds2, const Point2D &cds3)
	draw a triangle More...

virtual void	drawEllipse (const Point2D &cds1, const Point2D &cds2)
	draw an ellipse More...

virtual void	drawArc (const Point2D &centre, double radius, double ang1, double ang2)

virtual void	drawArc (const Point2D &centre, double xradius, double yradius, double ang1, double ang2)

virtual void	drawRect (const Point2D &cds1, const Point2D &cds2)
	draw a rectangle More...

virtual void	drawAttachmentLine (const Point2D &cds1, const Point2D &cds2, const DrawColour &col, double len=1.0, unsigned int nSegments=16)

virtual void	drawWavyLine (const Point2D &cds1, const Point2D &cds2, const DrawColour &col1, const DrawColour &col2, unsigned int nSegments=16, double vertOffset=0.05)
	draw a wavy line like that used to indicate unknown stereochemistry More...

virtual void	drawLine (const Point2D &cds1, const Point2D &cds2, const DrawColour &col1, const DrawColour &col2)
	draw a line where the ends are different colours More...

virtual void	tagAtoms (const ROMol &mol)

virtual bool	fillPolys () const
	set whether or not polygons are being filled More...

virtual void	setFillPolys (bool val)
	returns either or not polygons should be filled More...

MolDrawOptions &	drawOptions ()
	returns our current drawing options More...

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. More...

const std::vector< Point2D > &	atomCoords () const

const std::vector< std::pair< std::string, OrientType > > &	atomSyms () const
	returns the atomic symbols of the current molecule More...

virtual void	drawArrow (const Point2D &cds1, const Point2D &cds2, bool asPolygon=false, double frac=0.05, double angle=M_PI/6)
	Draw an arrow with either lines or a filled head (when asPolygon is true) More...

void	tabulaRasa ()

virtual bool	supportsAnnotations ()

virtual void	drawAnnotation (const AnnotationType &annotation)

bool	hasActiveAtmIdx ()

int	getActiveAtmIdx1 ()

int	getActiveAtmIdx2 ()

void	setActiveAtmIdx (int at_idx1=-1, int at_idx2=-1)

virtual 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 More...

virtual 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. More...

virtual 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. More...

virtual 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. More...

virtual 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. More...

virtual 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 More...

virtual void	drawReaction (const ChemicalReaction &rxn, bool highlightByReactant=false, const std::vector< DrawColour > highlightColorsReactants=nullptr, const std::vector< int > confIds=nullptr)
	draw a ChemicalReaction More...

Additional Inherited Members
Protected Member Functions inherited from RDKit::MolDraw2D
virtual void	doContinuousHighlighting (const ROMol &mol, const std::vector< int > highlight_atoms, const std::vector< int > highlight_bonds, const std::map< int, DrawColour > highlight_atom_map, const std::map< int, DrawColour > highlight_bond_map, const std::map< int, double > *highlight_radii)

virtual void	highlightCloseContacts ()

virtual void	drawBond (const ROMol &mol, const Bond bond, int at1_idx, int at2_idx, const std::vector< int > highlight_atoms=nullptr, const std::map< int, DrawColour > highlight_atom_map=nullptr, const std::vector< int > highlight_bonds=nullptr, const std::map< int, DrawColour > highlight_bond_map=nullptr, const std::vector< std::pair< DrawColour, DrawColour >> bond_colours=nullptr)

virtual void	drawAtomLabel (int atom_num, const DrawColour &draw_colour)

virtual void	drawAnnotation (const std::string &note, const StringRect &note_rect)
	DEPRECATED. More...

virtual double	getDrawLineWidth () const

void	get2DCoordsForReaction (ChemicalReaction &rxn, Point2D &arrowBegin, Point2D &arrowEnd, std::vector< double > &plusLocs, double spacing, const std::vector< int > *confIds)

void	get2DCoordsMol (RWMol &mol, double &offset, double spacing, double &maxY, double &minY, int confId, bool shiftAgents, double coordScale)

Protected Attributes inherited from RDKit::MolDraw2D
std::unique_ptr< DrawText >	text_drawer_

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

unsigned int	d_numMetadataEntries = 0

Detailed Description

Definition at line 26 of file MolDraw2DQt.h.

Constructor & Destructor Documentation

◆ MolDraw2DQt()

RDKit::MolDraw2DQt::MolDraw2DQt	(	int	width,
		int	height,
		QPainter *	qp,
		int	panelWidth = `-1`,
		int	panelHeight = `-1`,
		bool	noFreetype = `false`
	)

Member Function Documentation

◆ clearDrawing()

void RDKit::MolDraw2DQt::clearDrawing ( )

overridevirtual

clears the contents of the drawing

Implements RDKit::MolDraw2D.

◆ drawChar()

void RDKit::MolDraw2DQt::drawChar	(	char	c,
		const Point2D &	cds
	)

◆ drawLine()

void RDKit::MolDraw2DQt::drawLine	(	const Point2D &	cds1,
		const Point2D &	cds2
	)

overridevirtual

draws a line from cds1 to cds2 using the current drawing style in atom coords.

Implements RDKit::MolDraw2D.

◆ drawPolygon()

void RDKit::MolDraw2DQt::drawPolygon ( const std::vector< Point2D > & cds )

overridevirtual

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.

Implements RDKit::MolDraw2D.

◆ setColour()

void RDKit::MolDraw2DQt::setColour ( const DrawColour & col )

overridevirtual

sets the current draw color

Reimplemented from RDKit::MolDraw2D.

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

MolDraw2DQt.h

Public Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ MolDraw2DQt()

Member Function Documentation

◆ clearDrawing()

◆ drawChar()

◆ drawLine()

◆ drawPolygon()

◆ setColour()