pywindow.Molecule
=================

.. currentmodule:: pywindow

.. autoclass:: Molecule
   :members:
   :inherited-members:
   :undoc-members:
   :show-inheritance:


   
   
   .. rubric:: Methods

   .. autosummary::
      :nosignatures:
   
      ~Molecule.calculate_average_diameter
      ~Molecule.calculate_centre_of_mass
      ~Molecule.calculate_maximum_diameter
      ~Molecule.calculate_pore_diameter
      ~Molecule.calculate_pore_diameter_opt
      ~Molecule.calculate_pore_volume
      ~Molecule.calculate_pore_volume_opt
      ~Molecule.calculate_windows
      ~Molecule.dump_molecule
      ~Molecule.dump_properties_json
      ~Molecule.full_analysis
      ~Molecule.load_rdkit_mol
      ~Molecule.molecular_weight
      ~Molecule.shift_to_origin