#include <MolDraw2Dwx.h>

Inheritance diagram for RDKit::MolDraw2Dwx:

Public Member Functions
	MolDraw2Dwx (int width, int height, wxDC &dc, int panelWidth=-1, int panelHeight=-1)

void	setFontSize (double new_size)

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

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

void	drawChar (char c, const Point2D &cds)

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

void	clearDrawing ()
	clears the contents of the drawing

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

Public Member Functions inherited from RDKit::MolDraw2D
	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	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 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

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

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

Additional Inherited Members
Protected Attributes inherited from RDKit::MolDraw2D
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

Definition at line 28 of file MolDraw2Dwx.h.

Constructor & Destructor Documentation

◆ MolDraw2Dwx()

RDKit::MolDraw2Dwx::MolDraw2Dwx	(	int	width,
		int	height,
		wxDC &	dc,
		int	panelWidth = `-1`,
		int	panelHeight = `-1`
	)

inline

Definition at line 30 of file MolDraw2Dwx.h.

Member Function Documentation

◆ clearDrawing()

void RDKit::MolDraw2Dwx::clearDrawing ( )

inlinevirtual

clears the contents of the drawing

Reimplemented from RDKit::MolDraw2D.

Definition at line 82 of file MolDraw2Dwx.h.

◆ drawChar()

void RDKit::MolDraw2Dwx::drawChar	(	char	c,
		const Point2D &	cds
	)

inline

Definition at line 67 of file MolDraw2Dwx.h.

References RDGeom::Point2D::x, and RDGeom::Point2D::y.

◆ drawLine()

void RDKit::MolDraw2Dwx::drawLine	(	const Point2D &	cds1,
		const Point2D &	cds2
	)

inline

Definition at line 61 of file MolDraw2Dwx.h.

References RDGeom::Point2D::x, and RDGeom::Point2D::y.

◆ drawPolygon()

void RDKit::MolDraw2Dwx::drawPolygon ( const std::vector< Point2D > & cds )

inline

Definition at line 71 of file MolDraw2Dwx.h.

References PRECONDITION, RDGeom::Point2D::x, and RDGeom::Point2D::y.

◆ getStringSize()

void RDKit::MolDraw2Dwx::getStringSize	(	const std::string &	label,
		double &	label_width,
		double &	label_height
	)		const

inlinevirtual

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 from RDKit::MolDraw2D.

Definition at line 93 of file MolDraw2Dwx.h.

◆ setColour()

void RDKit::MolDraw2Dwx::setColour ( const DrawColour & col )

inlinevirtual

sets the current draw color

Reimplemented from RDKit::MolDraw2D.

Definition at line 50 of file MolDraw2Dwx.h.

◆ setFontSize()

void RDKit::MolDraw2Dwx::setFontSize ( double new_size )

inlinevirtual

Reimplemented from RDKit::MolDraw2D.

Definition at line 41 of file MolDraw2Dwx.h.

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

MolDraw2Dwx.h

Public Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ MolDraw2Dwx()

Member Function Documentation

◆ clearDrawing()

◆ drawChar()

◆ drawLine()

◆ drawPolygon()

◆ getStringSize()

◆ setColour()

◆ setFontSize()