MolDraw2DUtils.h File Reference

#include <RDGeneral/export.h>
#include <GraphMol/RWMol.h>
#include <tuple>

Go to the source code of this file.

Classes
struct	RDKit::MolDraw2DUtils::ContourParams

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::MolDraw2DUtils

Functions
RDKIT_MOLDRAW2D_EXPORT void	RDKit::MolDraw2DUtils::prepareMolForDrawing (RWMol &mol, bool kekulize=true, bool addChiralHs=true, bool wedgeBonds=true, bool forceCoords=false, bool wavyBonds=false)
	Does some cleanup operations on the molecule to prepare it to draw nicely.
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, bool kekulize=true, bool addChiralHs=true, bool wedgeBonds=true, bool forceCoords=false, bool wavyBonds=false)
	prepare a molecule for drawing and draw it
RDKIT_MOLDRAW2D_EXPORT void	RDKit::MolDraw2DUtils::updateDrawerParamsFromJSON (MolDraw2D &drawer, const char *json)
RDKIT_MOLDRAW2D_EXPORT void	RDKit::MolDraw2DUtils::updateDrawerParamsFromJSON (MolDraw2D &drawer, const std::string &json)
RDKIT_MOLDRAW2D_EXPORT void	RDKit::MolDraw2DUtils::updateMolDrawOptionsFromJSON (MolDrawOptions &opts, const char *json)
RDKIT_MOLDRAW2D_EXPORT void	RDKit::MolDraw2DUtils::updateMolDrawOptionsFromJSON (MolDrawOptions &opts, const std::string &json)
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.
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)
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
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.
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)
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
RDKIT_MOLDRAW2D_EXPORT void	RDKit::MolDraw2DUtils::drawMolACS1996 (MolDraw2D &drawer, const ROMol &mol, const std::string &legend, const std::vector< int > *highlight_atoms, const std::vector< int > *highlight_bonds, 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)
	Draw a molecule to a MolDraw2D object according to ACS 1996 guidelines.
RDKIT_MOLDRAW2D_EXPORT void	RDKit::MolDraw2DUtils::setACS1996Options (MolDrawOptions &opts, double meanBondLen=1.0)
RDKIT_MOLDRAW2D_EXPORT double	RDKit::MolDraw2DUtils::meanBondLength (const ROMol &mol, int confId=-1)