12 #ifndef MOLDRAW2DUTILS_H 13 #define MOLDRAW2DUTILS_H 16 #include <boost/tuple/tuple.hpp> 21 typedef boost::tuple<float, float, float>
DrawColour;
24 namespace MolDraw2DUtils {
44 bool addChiralHs =
true,
45 bool wedgeBonds =
true,
46 bool forceCoords =
false);
67 MolDraw2D &drawer,
const ROMol &mol,
const std::string &legend =
"",
68 const std::vector<int> *highlight_atoms =
nullptr,
69 const std::vector<int> *highlight_bonds =
nullptr,
70 const std::map<int, DrawColour> *highlight_atom_map =
nullptr,
71 const std::map<int, DrawColour> *highlight_bond_map =
nullptr,
72 const std::map<int, double> *highlight_radii =
nullptr,
int confId = -1);
77 const std::string &json);
80 #endif // MOLDRAW2DUTILS_H RWMol is a molecule class that is intended to be edited.
boost::tuple< float, float, float > DrawColour
RDKIT_MOLDRAW2D_EXPORT void updateDrawerParamsFromJSON(MolDraw2D &drawer, const char *json)
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
MolDraw2D is the base class for doing 2D renderings of molecules.
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.
#define RDKIT_MOLDRAW2D_EXPORT
Defines the editable molecule class RWMol.