bindingrmsd.model package

Submodules

bindingrmsd.model.GatedGCNLSPE module

class bindingrmsd.model.GatedGCNLSPE.GatedGCNLSPELayer(input_dim, output_dim, dropout, batch_norm, use_lapeig_loss=False, residual=True)

Bases: PatchedModule

compute_normalized_eta(edges)

forward(g, h, p, e)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

message_func_for_pj(edges)

message_func_for_vij(edges)

bindingrmsd.model.model module

class bindingrmsd.model.model.PredictionRMSD(in_size, emb_size, intra_edge_size, inter_edge_size, pose_size, num_layers, dropout_ratio=0.15)

Bases: PatchedModule

forward(gp, gl, gc)

Define the computation performed at every call.

Should be overridden by all subclasses.

Note

Although the recipe for forward pass needs to be defined within this function, one should call the Module instance afterwards instead of this since the former takes care of running the registered hooks while the latter silently ignores them.

Module contents