RDKit
Open-source cheminformatics and machine learning.
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)
 
void setFontSize (double new_size)
 
void setColour (const DrawColour &col)
 sets the current draw color More...
 
void drawLine (const Point2D &cds1, const Point2D &cds2)
 draws a line from cds1 to cds2 using the current drawing style More...
 
void drawChar (char c, const Point2D &cds)
 
void drawPolygon (const std::vector< Point2D > &cds)
 draw a polygon More...
 
void clearDrawing ()
 clears the contes of the drawingd] More...
 
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=-1, int panelHeight=-1)
 constructor for a particular size More...
 
virtual ~MolDraw2D ()
 
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=NULL, const std::map< int, DrawColour > *highlight_bond_map=NULL, const std::map< int, double > *highlight_radii=NULL, int confId=-1)
 draw a single molecule More...
 
virtual void drawMolecule (const ROMol &mol, const std::vector< int > *highlight_atoms=NULL, const std::map< int, DrawColour > *highlight_map=NULL, const std::map< int, double > *highlight_radii=NULL, int confId=-1)
 
virtual void drawMolecule (const ROMol &mol, const std::string &legend, const std::vector< int > *highlight_atoms=NULL, const std::map< int, DrawColour > *highlight_map=NULL, const std::map< int, double > *highlight_radii=NULL, int confId=-1)
 
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=NULL, const std::map< int, DrawColour > *highlight_bond_map=NULL, const std::map< int, double > *highlight_radii=NULL, int confId=-1)
 
virtual void drawMolecules (const std::vector< ROMol * > &mols, const std::vector< std::string > *legends=NULL, const std::vector< std::vector< int > > *highlight_atoms=NULL, const std::vector< std::vector< int > > *highlight_bonds=NULL, const std::vector< std::map< int, DrawColour > > *highlight_atom_maps=NULL, const std::vector< std::map< int, DrawColour > > *highlight_bond_maps=NULL, const std::vector< std::map< int, double > > *highlight_radii=NULL, const std::vector< int > *confIds=NULL)
 draw multiple molecules in a grid More...
 
virtual void drawReaction (const ChemicalReaction &rxn, bool highlightByReactant=false, const std::vector< DrawColour > *highlightColorsReactants=NULL, const std::vector< int > *confIds=NULL)
 draw a ChemicalReaction 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...
 
double scale () const
 returns the drawing scale (conversion from molecular coords -> drawing More...
 
void calculateScale (int width, int height)
 calculates the drawing scale (conversion from molecular coords -> drawing More...
 
void calculateScale ()
 
void setScale (int width, int height, const Point2D &minv, const Point2D &maxv)
 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 ()
 returns the drawing offset (in drawing coords) More...
 
virtual double fontSize () const
 returns the font size (in nolecule units) More...
 
virtual DrawColour colour () const
 returns the current draw color More...
 
virtual void setDash (const DashPattern &patt)
 sets the current dash pattern More...
 
virtual const DashPatterndash () 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...
 
bool setStringDrawMode (const std::string &instring, TextDrawType &draw_mode, int &i) const
 
virtual void drawString (const std::string &str, const Point2D &cds)
 drawString centres the string on cds. More...
 
virtual void drawTriangle (const Point2D &cds1, const Point2D &cds2, const Point2D &cds3)
 draw a triange More...
 
virtual void drawEllipse (const Point2D &cds1, const Point2D &cds2)
 draw an ellipse More...
 
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 tagAtoms (const ROMol &mol)
 
virtual bool fillPolys () const
 set whether or not polygons are being filled More...
 
virtual void setFillPolys (bool val)
 returns ehther or not polygons should be filled More...
 
MolDrawOptionsdrawOptions ()
 returns our current drawing options More...
 
const MolDrawOptionsdrawOptions () const
 
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 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...
 

Additional Inherited Members

- Public Types inherited from RDKit::MolDraw2D
enum  OrientType {
  C = 0, N, E, S,
  W
}
 
enum  TextDrawType { TextDrawNormal = 0, TextDrawSuperscript, TextDrawSubscript }
 
- 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 ()
 
Point2D calcPerpendicular (const Point2D &cds1, const Point2D &cds2)
 

Detailed Description

Definition at line 25 of file MolDraw2DQt.h.

Constructor & Destructor Documentation

RDKit::MolDraw2DQt::MolDraw2DQt ( int  width,
int  height,
QPainter &  qp,
int  panelWidth = -1,
int  panelHeight = -1 
)

Member Function Documentation

void RDKit::MolDraw2DQt::clearDrawing ( )
virtual

clears the contes of the drawingd]

Implements RDKit::MolDraw2D.

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

Implements RDKit::MolDraw2D.

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

draws a line from cds1 to cds2 using the current drawing style

Implements RDKit::MolDraw2D.

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

draw a polygon

Implements RDKit::MolDraw2D.

void RDKit::MolDraw2DQt::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.

Implements RDKit::MolDraw2D.

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

sets the current draw color

Reimplemented from RDKit::MolDraw2D.

void RDKit::MolDraw2DQt::setFontSize ( double  new_size)
virtual

set font size in molecule coordinate units. That's probably Angstrom for RDKit.

Reimplemented from RDKit::MolDraw2D.


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