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

◆ ElementType

Definition at line 41 of file MolDrawing.h.

Enumeration Type Documentation

◆ OrientType

Enumerator

Definition at line 44 of file MolDrawing.h.

◆ PrimType

Enumerator
LINE 
WEDGE 
ATOM 
BOUNDS 
RESOLUTION 

Definition at line 43 of file MolDrawing.h.

Function Documentation

◆ DrawingToCairo()

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.

◆ DrawingToSVG()

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.

◆ DrawMol()

◆ MolToDrawing()

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