C++ (Cpp) pyDictToColourMap Examples

Example #1

File: rdMolDraw2D.cpp Project: ASKCOS/rdkit

void drawMoleculeHelper2(MolDraw2D &self, const ROMol &mol,
                         python::object highlight_atoms,
                         python::object highlight_bonds,
                         python::object highlight_atom_map,
                         python::object highlight_bond_map,
                         python::object highlight_atom_radii, int confId = -1) {
  rdk_auto_ptr<std::vector<int> > highlightAtoms =
      pythonObjectToVect(highlight_atoms, static_cast<int>(mol.getNumAtoms()));
  rdk_auto_ptr<std::vector<int> > highlightBonds =
      pythonObjectToVect(highlight_bonds, static_cast<int>(mol.getNumBonds()));
  // FIX: support these
  std::map<int, DrawColour> *ham = pyDictToColourMap(highlight_atom_map);
  std::map<int, DrawColour> *hbm = pyDictToColourMap(highlight_bond_map);
  std::map<int, double> *har = pyDictToDoubleMap(highlight_atom_radii);

  self.drawMolecule(mol, highlightAtoms.get(), highlightBonds.get(), ham, hbm,
                    har, confId);

  delete ham;
  delete hbm;
  delete har;
}

Example #2

File: rdMolDraw2D.cpp Project: nbateshaus/rdkit

void drawMoleculeHelper1(MolDraw2D &self, const ROMol &mol,
                         python::object highlight_atoms,
                         python::object highlight_atom_map,
                         python::object highlight_atom_radii, int confId = -1) {
    std::vector<int> *highlightAtoms =
        pythonObjectToVect(highlight_atoms, static_cast<int>(mol.getNumAtoms()));
    std::map<int, DrawColour> *ham = pyDictToColourMap(highlight_atom_map);
    std::map<int, double> *har = pyDictToDoubleMap(highlight_atom_radii);

    self.drawMolecule(mol, highlightAtoms, ham, har, confId);

    delete highlightAtoms;
    delete ham;
    delete har;
}