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, bool wavyBonds=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 166 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 123 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`,
|  | bool | wavyBonds = `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
| ) |  |