RDKit
Open-source cheminformatics and machine learning.
RDKit::Drawing Namespace Reference

Namespaces

 detail
 

Typedefs

typedef int ElementType
 

Enumerations

enum  PrimType {
  LINE = 1, WEDGE, ATOM, BOUNDS,
  RESOLUTION
}
 
enum  OrientType {
  C = 0, N, E, S,
  W
}
 

Functions

void DrawingToCairo (const std::vector< int > &drawing, cairo_t *cr, int width, int height, int fontSize=12, int maxDotsPerAngstrom=60)
 
std::string DrawingToSVG (const std::vector< int > &drawing, unsigned int lineWidthMult=2, unsigned int fontSize=50, bool includeAtomCircles=false)
 
std::vector< ElementTypeDrawMol (const ROMol &mol, int confId=-1, const std::vector< int > *highlightAtoms=0, bool includeAtomCircles=false, unsigned int dotsPerAngstrom=100, double dblBondOffset=0.3, double dblBondLengthFrac=0.8, double angstromsPerChar=0.20)
 
std::vector< int > MolToDrawing (const RDKit::ROMol &mol, const std::vector< int > *highlightAtoms=0, bool kekulize=true, bool includeAtomCircles=false)
 

Typedef Documentation

Definition at line 41 of file MolDrawing.h.

Enumeration Type Documentation

Enumerator

Definition at line 44 of file MolDrawing.h.

Enumerator
LINE 
WEDGE 
ATOM 
BOUNDS 
RESOLUTION 

Definition at line 43 of file MolDrawing.h.

Function Documentation

void RDKit::Drawing::DrawingToCairo ( const std::vector< int > &  drawing,
cairo_t *  cr,
int  width,
int  height,
int  fontSize = 12,
int  maxDotsPerAngstrom = 60 
)

Definition at line 154 of file DrawingToCairo.h.

References ATOM, BOUNDS, LINE, PRECONDITION, and RESOLUTION.

std::string RDKit::Drawing::DrawingToSVG ( const std::vector< int > &  drawing,
unsigned int  lineWidthMult = 2,
unsigned int  fontSize = 50,
bool  includeAtomCircles = false 
)

Definition at line 172 of file DrawingToSVG.h.

References ATOM, BOUNDS, RDKit::Drawing::detail::drawLine(), and LINE.

std::vector<int> RDKit::Drawing::MolToDrawing ( const RDKit::ROMol mol,
const std::vector< int > *  highlightAtoms = 0,
bool  kekulize = true,
bool  includeAtomCircles = false 
)