Molecule
========

:class:`~shepherd_score.container.Molecule` wraps an RDKit ``Mol`` object
together with its extracted interaction profiles (molecular surface, ESP
point cloud, and pharmacophore positions/types/vectors).

Helper functions
---------------

.. autofunction:: shepherd_score.container._core.update_mol_coordinates

Class reference
---------------

.. autoclass:: shepherd_score.container._core.Molecule
   :members:
   :undoc-members:
   :show-inheritance: