chemprop.data.molgraph

Contents

`chemprop.data.molgraph`#

Module Contents#

Classes#

A MolGraph represents the graph featurization of a molecule.

class chemprop.data.molgraph.MolGraph[source]#

Bases: NamedTuple

A MolGraph represents the graph featurization of a molecule.

V: numpy.ndarray#: an array of shape V x d_v containing the atom features of the molecule

E: numpy.ndarray#: an array of shape E x d_e containing the bond features of the molecule

edge_index: numpy.ndarray#: an array of shape 2 x E containing the edges of the graph in COO format

rev_edge_index: numpy.ndarray#: A array of shape E that maps from an edge index to the index of the source of the reverse edge in edge_index attribute.