Example #1
0
void drawMoleculeHelper1(MolDraw2D &self, const ROMol &mol,
                         python::object highlight_atoms,
                         python::object highlight_atom_map,
                         python::object highlight_atom_radii, int confId = -1) {
  rdk_auto_ptr<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.get(), ham, har, confId);

  delete ham;
  delete har;
}
Example #2
0
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) {
    std::vector<int> *highlightAtoms =
        pythonObjectToVect(highlight_atoms, static_cast<int>(mol.getNumAtoms()));
    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, highlightBonds, ham, hbm, har, confId);

    delete highlightAtoms;
    delete highlightBonds;
    delete ham;
    delete hbm;
    delete har;
}