MolDraw2DUtils.h File Reference
`#include <RDGeneral/export.h>`
`#include <GraphMol/RWMol.h>`
`#include <boost/tuple/tuple.hpp>`

Go to the source code of this file.

## Classes

struct | RDKit::MolDraw2DUtils::ContourParams

## Namespaces

| RDKit
| Std stuff.
| 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. More...

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 More...
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::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 | 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. More...
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. More...
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. More...