RDKit
Open-source cheminformatics and machine learning.
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())
 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())
 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())
 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())
 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() 
)

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() 
)
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 154 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() 
)

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() 
)
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 117 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 
)