`chemprop.data.datapoints`#

Module Contents#

`MoleculeDatapoint`	A `MoleculeDatapoint` contains a single molecule and its associated features and targets.
`ReactionDatapoint`	A `ReactionDatapoint` contains a single reaction and its associated features and targets.

class chemprop.data.datapoints.MoleculeDatapoint[source]#

Bases: _DatapointMixin, _MoleculeDatapointMixin

A MoleculeDatapoint contains a single molecule and its associated features and targets.

V_f: numpy.ndarray | None#: a numpy array of shape V x d_vf, where V is the number of atoms in the molecule, and d_vf is the number of additional features that will be concatenated to atom-level features before message passing

E_f: numpy.ndarray | None#: A numpy array of shape E x d_ef, where E is the number of bonds in the molecule, and d_ef is the number of additional features containing additional features that will be concatenated to bond-level features before message passing

V_d: numpy.ndarray | None#: A numpy array of shape V x d_vd, where V is the number of atoms in the molecule, and d_vd is the number of additional descriptors that will be concatenated to atom-level descriptors after message passing

__post_init__(mfs)[source]#

calc_features(mfs)[source]#

class chemprop.data.datapoints.ReactionDatapoint[source]#

Bases: _DatapointMixin, _ReactionDatapointMixin

A ReactionDatapoint contains a single reaction and its associated features and targets.

__post_init__(mfs)[source]#

calc_features(mfs)[source]#