Utilities under dig.threedgraph.utils.

xyz_to_dat(pos, edge_index, num_nodes, use_torsion=False)[source]

Compute the diatance, angle, and torsion from geometric information.

  • pos – Geometric information for every node in the graph.

  • edge_index – Edge index of the graph.

  • number_nodes – Number of nodes in the graph.

  • use_torsion – If set to True, will return distance, angle and torsion, otherwise only return distance and angle (also retrun some useful index). (default: False)