RDKit::MolDraw2DUtils Namespace Reference

Classes
struct	ContourParams

Functions
RDKIT_MOLDRAW2D_EXPORT void	prepareMolForDrawing (RWMol &mol, bool kekulize=true, bool addChiralHs=true, bool wedgeBonds=true, bool forceCoords=false)
	Does some cleanup operations on the molecule to prepare it to draw nicely. More...
RDKIT_MOLDRAW2D_EXPORT void	prepareAndDrawMolecule (MolDraw2D &drawer, const ROMol &mol, const std::string &legend="", const std::vector< int > *highlight_atoms=nullptr, const std::vector< int > *highlight_bonds=nullptr, const std::map< int, DrawColour > *highlight_atom_map=nullptr, const std::map< int, DrawColour > *highlight_bond_map=nullptr, const std::map< int, double > *highlight_radii=nullptr, int confId=-1)
	prepare a molecule for drawing and draw it More...
RDKIT_MOLDRAW2D_EXPORT void	updateDrawerParamsFromJSON (MolDraw2D &drawer, const char *json)
RDKIT_MOLDRAW2D_EXPORT void	updateDrawerParamsFromJSON (MolDraw2D &drawer, const std::string &json)
RDKIT_MOLDRAW2D_EXPORT void	contourAndDrawGrid (MolDraw2D &drawer, const double *grid, const std::vector< double > &xcoords, const std::vector< double > &ycoords, size_t nContours, std::vector< double > &levels, const ContourParams &ps=ContourParams(), const ROMol *mol=nullptr)
	Generates and draws contours for data on a grid. More...
RDKIT_MOLDRAW2D_EXPORT void	contourAndDrawGrid (MolDraw2D &drawer, const double *grid, const std::vector< double > &xcoords, const std::vector< double > &ycoords, size_t nContours=10, const ContourParams &ps=ContourParams(), const ROMol *mol=nullptr)
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...
RDKIT_MOLDRAW2D_EXPORT void	contourAndDrawGaussians (MolDraw2D &drawer, const std::vector< Point2D > &locs, const std::vector< double > &heights, const std::vector< double > &widths, size_t nContours, std::vector< double > &levels, const ContourParams &ps=ContourParams(), const ROMol *mol=nullptr)
	Generates and draws contours for a set of gaussians. More...
RDKIT_MOLDRAW2D_EXPORT void	contourAndDrawGaussians (MolDraw2D &drawer, const std::vector< Point2D > &locs, const std::vector< double > &heights, const std::vector< double > &widths, size_t nContours=10, const ContourParams &ps=ContourParams(), const ROMol *mol=nullptr)
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts. More...

Function Documentation

contourAndDrawGaussians() [1/2]

RDKIT_MOLDRAW2D_EXPORT void RDKit::MolDraw2DUtils::contourAndDrawGaussians	(	MolDraw2D &	drawer,
		const std::vector< Point2D > &	locs,
		const std::vector< double > &	heights,
		const std::vector< double > &	widths,
		size_t	nContours,
		std::vector< double > &	levels,
		const ContourParams &	ps = ContourParams(),
		const ROMol *	mol = nullptr
	)

Generates and draws contours for a set of gaussians.

Referenced by contourAndDrawGaussians().

contourAndDrawGaussians() [2/2]

RDKIT_MOLDRAW2D_EXPORT void RDKit::MolDraw2DUtils::contourAndDrawGaussians ( MolDraw2D &  drawer, const std::vector< Point2D > &  locs, const std::vector< double > &  heights, const std::vector< double > &  widths, size_t  nContours = 10, const ContourParams &  ps = ContourParams(), const ROMol *  mol = nullptr  )

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 165 of file MolDraw2DUtils.h.

References contourAndDrawGaussians().

contourAndDrawGrid() [1/2]

RDKIT_MOLDRAW2D_EXPORT void RDKit::MolDraw2DUtils::contourAndDrawGrid	(	MolDraw2D &	drawer,
		const double *	grid,
		const std::vector< double > &	xcoords,
		const std::vector< double > &	ycoords,
		size_t	nContours,
		std::vector< double > &	levels,
		const ContourParams &	ps = ContourParams(),
		const ROMol *	mol = nullptr
	)

Generates and draws contours for data on a grid.

Referenced by contourAndDrawGrid().

contourAndDrawGrid() [2/2]

RDKIT_MOLDRAW2D_EXPORT void RDKit::MolDraw2DUtils::contourAndDrawGrid ( MolDraw2D &  drawer, const double *  grid, const std::vector< double > &  xcoords, const std::vector< double > &  ycoords, size_t  nContours = 10, const ContourParams &  ps = ContourParams(), const ROMol *  mol = nullptr  )

inline

This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.

Definition at line 122 of file MolDraw2DUtils.h.

References contourAndDrawGrid().

prepareAndDrawMolecule()

RDKIT_MOLDRAW2D_EXPORT void RDKit::MolDraw2DUtils::prepareAndDrawMolecule	(	MolDraw2D &	drawer,
		const ROMol &	mol,
		const std::string &	legend = "",
		const std::vector< int > *	highlight_atoms = nullptr,
		const std::vector< int > *	highlight_bonds = nullptr,
		const std::map< int, DrawColour > *	highlight_atom_map = nullptr,
		const std::map< int, DrawColour > *	highlight_bond_map = nullptr,
		const std::map< int, double > *	highlight_radii = nullptr,
		int	confId = -1
	)

prepare a molecule for drawing and draw it

prepareMolForDrawing()

RDKIT_MOLDRAW2D_EXPORT void RDKit::MolDraw2DUtils::prepareMolForDrawing	(	RWMol &	mol,
		bool	kekulize = true,
		bool	addChiralHs = true,
		bool	wedgeBonds = true,
		bool	forceCoords = false
	)

Does some cleanup operations on the molecule to prepare it to draw nicely.

updateDrawerParamsFromJSON() [1/2]

RDKIT_MOLDRAW2D_EXPORT void RDKit::MolDraw2DUtils::updateDrawerParamsFromJSON	(	MolDraw2D &	drawer,
		const char *	json
	)

updateDrawerParamsFromJSON() [2/2]

RDKIT_MOLDRAW2D_EXPORT void RDKit::MolDraw2DUtils::updateDrawerParamsFromJSON	(	MolDraw2D &	drawer,
		const std::string &	json
	)