In Jupyter notebook, a molecule object can be visualized using the show function.
The atom_indices and atom_labels options can be used.
From a notebook cell
import veloxchem as vlx
molecule = vlx.Molecule.read_smiles('C1=CC=C(C=C1)C(=O)O')
molecule.show(atom_indices=True, atom_labels=True)Loading...
From an h5 file
molecule, basis = vlx.read_molecule_and_basis("../output_files/biphenyl-scf.h5")
molecule.show()Loading...