chemprop.data.molgraph
======================

.. py:module:: chemprop.data.molgraph


Classes
-------

.. autoapisummary::

   chemprop.data.molgraph.MolGraph


Module Contents
---------------

.. py:class:: MolGraph

   Bases: :py:obj:`NamedTuple`


   A :class:`MolGraph` represents the graph featurization of a molecule.


   .. py:attribute:: V
      :type:  numpy.ndarray

      an array of shape ``V x d_v`` containing the atom features of the molecule


   .. py:attribute:: E
      :type:  numpy.ndarray

      an array of shape ``E x d_e`` containing the bond features of the molecule


   .. py:attribute:: edge_index
      :type:  numpy.ndarray

      an array of shape ``2 x E`` containing the edges of the graph in COO format


   .. py:attribute:: rev_edge_index
      :type:  numpy.ndarray

      A array of shape ``E`` that maps from an edge index to the index of the source of the reverse edge in :attr:`edge_index` attribute.