promptbind.utils.utilsΒΆ

Functions

SetDihedral(conf, atom_idx, new_vale)

compute_dis_between_two_vector(a, b)

compute_dis_between_two_vector_tensor(a, b)

construct_data_from_graph_gvp_mean(args, ...)

evaluate_mean_pocket_cls_coord_multi_task(...)

evaluate_mean_pocket_cls_coord_pocket_pred(...)

get_keepNode(com, protein_node_xyz, n_node, ...)

get_keepNode_tensor(protein_node_xyz, ...)

get_protein_edge_features_and_index(...)

get_torsions(m)

gumbel_softmax_no_random(logits[, tau, ...])

post_optim_mol(args, accelerator, data, ...)

read_mol(sdf_fileName, mol2_fileName[, verbose])

read_pdbbind_data(fileName)

uniform_random_rotation(x)

Apply a random rotation in 3D, with a distribution uniform over the sphere. :param x: vector or set of vectors with dimension (n, 3), where n is the number of vectors.