GOOD.networks.models.MolEncoders

Atom (node) and bond (edge) feature encoding specified for molecule data.

Classes

AtomEncoder(emb_dim)	atom (node) feature encoding specified for molecule data.
BondEncoder(emb_dim)	bond (edge) feature encoding specified for molecule data.

class GOOD.networks.models.MolEncoders.AtomEncoder(emb_dim)

Bases: Module

atom (node) feature encoding specified for molecule data.

Parameters

emb_dim – number of dimensions of embedding

forward(x)

atom (node) feature encoding specified for molecule data.

Parameters

x (Tensor) – node features

Returns (Tensor):

atom (node) embeddings

class GOOD.networks.models.MolEncoders.BondEncoder(emb_dim)

Bases: Module

bond (edge) feature encoding specified for molecule data.

Parameters

emb_dim – number of dimensions of embedding

forward(edge_attr)

bond (edge) feature encoding specified for molecule data.

Parameters

edge_attr (Tensor) – edge attributes

Returns (Tensor):

bond (edge) embeddings