RDKit
Open-source cheminformatics and machine learning.
RDKit::MolDraw2DUtils Namespace Reference

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)
 

Function Documentation

◆ 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 
)