RDKit
Open-source cheminformatics and machine learning.
RDKit::MolDraw2D Class Referenceabstract

#include <MolDraw2D.h>

Inheritance diagram for RDKit::MolDraw2D:
RDKit::MolDraw2DCairo RDKit::MolDraw2DQt RDKit::MolDraw2DSVG RDKit::MolDraw2Dwx

Public Types

enum  OrientType {
  C = 0, N, E, S,
  W
}
 

Public Member Functions

 MolDraw2D (int width, int height)
 
virtual ~MolDraw2D ()
 
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::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 Point2D getDrawCoords (const Point2D &mol_cds) const
 
virtual Point2D getDrawCoords (int at_num) const
 
virtual Point2D getAtomCoords (const std::pair< int, int > &screen_cds) const
 
virtual Point2D getAtomCoords (int at_num) const
 
virtual int width () const
 
virtual int height () const
 
virtual double scale () const
 
virtual void calculateScale ()
 
virtual double fontSize () const
 
virtual void setFontSize (double new_size)
 
virtual void setColour (const DrawColour &col)
 
virtual DrawColour colour () const
 
virtual void setDash (const DashPattern &patt)
 
virtual const DashPatterndash () const
 
virtual void setLineWidth (int width)
 
virtual const int lineWidth () const
 
bool setStringDrawMode (const std::string &instring, int &draw_mode, int &i) const
 
virtual void clearDrawing ()=0
 
virtual void drawLine (const Point2D &cds1, const Point2D &cds2)=0
 
virtual void getStringSize (const std::string &label, double &label_width, double &label_height) const =0
 
virtual void drawString (const std::string &str, const Point2D &cds)
 
virtual void drawPolygon (const std::vector< Point2D > &cds)=0
 
virtual void drawTriangle (const Point2D &cds1, const Point2D &cds2, const Point2D &cds3)
 
virtual void drawEllipse (const Point2D &cds1, const Point2D &cds2)
 
virtual void drawRect (const Point2D &cds1, const Point2D &cds2)
 
virtual void drawAttachmentLine (const Point2D &cds1, const Point2D &cds2, const DrawColour &col, double len=1.0, unsigned int nSegments=8)
 
virtual void tagAtoms (const ROMol &mol)
 
virtual bool fillPolys () const
 
virtual void setFillPolys (bool val)
 
MolDrawOptionsdrawOptions ()
 
const MolDrawOptionsdrawOptions () const
 
const std::vector< Point2D > & atomCoords () const
 
const std::vector< std::pair< std::string, OrientType > > & atomSyms () const
 

Detailed Description

Definition at line 60 of file MolDraw2D.h.

Member Enumeration Documentation

Enumerator

Definition at line 63 of file MolDraw2D.h.

Constructor & Destructor Documentation

RDKit::MolDraw2D::MolDraw2D ( int  width,
int  height 
)
virtual RDKit::MolDraw2D::~MolDraw2D ( )
inlinevirtual

Definition at line 66 of file MolDraw2D.h.

Member Function Documentation

const std::vector<Point2D >& RDKit::MolDraw2D::atomCoords ( ) const
inline

Definition at line 159 of file MolDraw2D.h.

const std::vector<std::pair<std::string,OrientType> >& RDKit::MolDraw2D::atomSyms ( ) const
inline
virtual void RDKit::MolDraw2D::calculateScale ( )
virtual
virtual void RDKit::MolDraw2D::clearDrawing ( )
pure virtual
virtual DrawColour RDKit::MolDraw2D::colour ( ) const
inlinevirtual

Definition at line 106 of file MolDraw2D.h.

Referenced by RDKit::MolDraw2Dwx::setColour().

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

Definition at line 109 of file MolDraw2D.h.

virtual void RDKit::MolDraw2D::drawAttachmentLine ( const Point2D cds1,
const Point2D cds2,
const DrawColour col,
double  len = 1.0,
unsigned int  nSegments = 8 
)
virtual
virtual void RDKit::MolDraw2D::drawEllipse ( const Point2D cds1,
const Point2D cds2 
)
virtual

Reimplemented in RDKit::MolDraw2DSVG.

virtual void RDKit::MolDraw2D::drawLine ( const Point2D cds1,
const Point2D cds2 
)
pure virtual
virtual void RDKit::MolDraw2D::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
virtual 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 = NULL,
const std::map< int, DrawColour > *  highlight_bond_map = NULL,
const std::map< int, double > *  highlight_radii = NULL,
int  confId = -1 
)
virtual
MolDrawOptions& RDKit::MolDraw2D::drawOptions ( )
inline

Definition at line 156 of file MolDraw2D.h.

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

Definition at line 157 of file MolDraw2D.h.

virtual void RDKit::MolDraw2D::drawPolygon ( const std::vector< Point2D > &  cds)
pure virtual
virtual void RDKit::MolDraw2D::drawRect ( const Point2D cds1,
const Point2D cds2 
)
virtual
virtual void RDKit::MolDraw2D::drawString ( const std::string &  str,
const Point2D cds 
)
virtual

Reimplemented in RDKit::MolDraw2DSVG.

virtual void RDKit::MolDraw2D::drawTriangle ( const Point2D cds1,
const Point2D cds2,
const Point2D cds3 
)
virtual
virtual bool RDKit::MolDraw2D::fillPolys ( ) const
inlinevirtual

Definition at line 153 of file MolDraw2D.h.

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

Definition at line 100 of file MolDraw2D.h.

Referenced by RDKit::MolDraw2Dwx::setFontSize().

virtual Point2D RDKit::MolDraw2D::getAtomCoords ( const std::pair< int, int > &  screen_cds) const
virtual
virtual Point2D RDKit::MolDraw2D::getAtomCoords ( int  at_num) const
virtual
virtual Point2D RDKit::MolDraw2D::getDrawCoords ( const Point2D mol_cds) const
virtual
virtual Point2D RDKit::MolDraw2D::getDrawCoords ( int  at_num) const
virtual
virtual void RDKit::MolDraw2D::getStringSize ( const std::string &  label,
double &  label_width,
double &  label_height 
) const
pure virtual
virtual int RDKit::MolDraw2D::height ( ) const
inlinevirtual
virtual const int RDKit::MolDraw2D::lineWidth ( ) const
inlinevirtual

Definition at line 112 of file MolDraw2D.h.

References RDKit::Drawing::detail::drawLine().

virtual double RDKit::MolDraw2D::scale ( ) const
inlinevirtual
virtual void RDKit::MolDraw2D::setColour ( const DrawColour col)
inlinevirtual
virtual void RDKit::MolDraw2D::setDash ( const DashPattern patt)
inlinevirtual

Definition at line 108 of file MolDraw2D.h.

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

Definition at line 154 of file MolDraw2D.h.

virtual void RDKit::MolDraw2D::setFontSize ( double  new_size)
virtual
virtual void RDKit::MolDraw2D::setLineWidth ( int  width)
inlinevirtual

Definition at line 111 of file MolDraw2D.h.

bool RDKit::MolDraw2D::setStringDrawMode ( const std::string &  instring,
int &  draw_mode,
int &  i 
) const
virtual void RDKit::MolDraw2D::tagAtoms ( const ROMol mol)
inlinevirtual

Reimplemented in RDKit::MolDraw2DSVG.

Definition at line 151 of file MolDraw2D.h.

virtual int RDKit::MolDraw2D::width ( ) const
inlinevirtual

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