Molecule

Collection of utility functions for calculations related to a molecule.

• Molecule: Bonds
• guess_bond_length()
• guess_bond_order()
• Molecule: Representation
• Mol
  • Mol.charge
  • Mol.checks()
  • Mol.clear_cache()
  • Mol.com()
  • Mol.distances()
  • Mol.enn()
  • Mol.from_path()
  • Mol.mass()
  • Mol.name
  • Mol.numbers
  • Mol.positions
  • Mol.sum_formula()
• Molecule: Geometry
• bond_angles()
• is_linear()
• Molecule: Property
• center_of_mass()
• inertia_moment()
• rot_consts()