![]() |
RDKit
Open-source cheminformatics and machine learning.
|
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 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
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.
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 | ||
) |