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< ElementType >	DrawMol (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

typedef int RDKit::Drawing::ElementType

Definition at line 38 of file MolDrawing.h.

Enumeration Type Documentation

OrientType

enum RDKit::Drawing::OrientType

Enumerator
C
N
E
S
W

Definition at line 41 of file MolDrawing.h.

PrimType

enum RDKit::Drawing::PrimType

Enumerator
LINE
WEDGE
ATOM
BOUNDS
RESOLUTION

Definition at line 40 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()

std::vector<ElementType> RDKit::Drawing::DrawMol	(	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
	)

Definition at line 133 of file MolDrawing.h.

References RDKit::Bond::AROMATIC, ATOM, RDKit::RingInfo::bondRings(), BOUNDS, C, RDGeom::Point2D::dotProduct(), RDKit::Bond::DOUBLE, RDKit::Drawing::detail::drawLine(), E, RDKit::MolOps::findSSSR(), RDKit::ROMol::getAtomBonds(), RDKit::Atom::getAtomicNum(), RDKit::Drawing::detail::getAtomSymbolAndOrientation(), RDKit::ROMol::getAtomWithIdx(), RDKit::ROMol::getConformer(), RDKit::ROMol::getNumAtoms(), RDKit::Conformer::getPositions(), RDKit::ROMol::getRingInfo(), RDKit::ROMol::getVertices(), RDKit::RingInfo::isInitialized(), N, RDGeom::Point2D::normalize(), RDKit::RingInfo::numBondRings(), RESOLUTION, RDGeom::Point2D::rotate90(), S, RDKit::Bond::SINGLE, RDKit::Bond::TRIPLE, W, RDGeom::Point3D::x, RDGeom::Point2D::x, RDGeom::Point3D::y, and RDGeom::Point2D::y.

Referenced by MolToDrawing().

MolToDrawing()

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

Definition at line 396 of file MolDrawing.h.

References RDDepict::compute2DCoords(), DrawMol(), RDKit::ROMol::getNumConformers(), and RDKit::MolOps::Kekulize().