RDKit
Open-source cheminformatics and machine learning.
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RDKit::MolDraw2DQt Class Reference

#include <MolDraw2DQt.h>

Inheritance diagram for RDKit::MolDraw2DQt:
RDKit::MolDraw2D

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
 
void drawLine (const Point2D &cds1, const Point2D &cds2, bool rawCoords=false) override
 
void drawChar (char c, const Point2D &cds)
 
void drawPolygon (const std::vector< Point2D > &cds, bool rawCoords=false) override
 
void clearDrawing () override
 clears the contents of the drawing
 
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) override
 draw a wavy line like that used to indicate unknown stereochemistry
 
- 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
 
MolDraw2Doperator= (const MolDraw2D &rhs)=delete
 
MolDraw2Doperator= (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, intgetMolSize (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, 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 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 DrawColour colour () const
 returns the current draw color
 
virtual void setDash (const DashPattern &patt)
 sets the current dash pattern
 
virtual const DashPatterndash () 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
 
MolDrawOptionsdrawOptions ()
 returns our current drawing options
 
const MolDrawOptionsdrawOptions () 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::DrawTexttext_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 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

Reimplemented from RDKit::MolDraw2D.

◆ drawChar()

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

◆ drawLine()

void RDKit::MolDraw2DQt::drawLine ( const Point2D & cds1,
const Point2D & cds2,
bool rawCoords = false )
overridevirtual

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.

Implements RDKit::MolDraw2D.

◆ drawPolygon()

void RDKit::MolDraw2DQt::drawPolygon ( const std::vector< Point2D > & cds,
bool rawCoords = false )
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. 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.

Implements RDKit::MolDraw2D.

◆ drawWavyLine()

void RDKit::MolDraw2DQt::drawWavyLine ( const Point2D & cds1,
const Point2D & cds2,
const DrawColour & col1,
const DrawColour & col2,
unsigned int nSegments = 16,
double vertOffset = 0.05,
bool rawCoords = false )
overridevirtual

draw a wavy line like that used to indicate unknown stereochemistry

Reimplemented from 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: