Computes a soft distance function to the atom centers of a protein. Implements Eq. (1) of the paper in a fast and numerically stable way. Ar

Indexes into a tuple (s, V) along the first dimension. :param idx: any object which can be used to index into a `torch.Tensor`

L2 norm of tensor clamped above a minimum value `eps`. :param sqrt: if `False`, returns the square of the L2 norm

Sums any number of tuples (s, V) elementwise.

Encodes the block-diagonal structure associated to a batch vector.

Helper function for the diagonal ranges function.

Returns [num_res_types, num_atom_types] mask array.

Merges a tuple (s, V) into a single `torch.Tensor`, where the vector channels are flattened and appended to the scalar channels. Should b

Splits a merged representation of (s, V) back into a tuple. Should be used only with `_merge(s, V)` and only if the tuple representatio

Subsamples the point cloud using a grid (cubic) clustering scheme. The function returns one average sample per cell, as described in Fig. 3.e)

Concatenates any number of tuples (s, V) elementwise. :param dim: dimension along which to concatenate when viewed as th

Turns a collection of atoms into an oriented point cloud. Sampling algorithm for protein surfaces, described in Fig. 3 of the paper. Args:

:param x: tuple (s, V) of `torch.Tensor`, or (if vectors_in is 0), a single `torch.Tensor` :return: tuple (s, V) o

:param x: `torch.Tensor` corresponding to vector channels

:param x: tuple (s, V) of `torch.Tensor`, or single `torch.Tensor` (will be assumed to be scalar channel

:param x: tuple (s, V) of `torch.Tensor`, or single `torch.Tensor` (will be assumed to be scalar channel

:param x: tuple (s, V) of `torch.Tensor` :param edge_index: array of shape [2, n_edges] :param edge_attr: tuple (s, V) of `to

:param x: tuple (s, V) of `torch.Tensor` :param edge_index: array of shape [2, n_edges] :param edge_attr: tuple (s, V) of `to

Compute the residue representations and the graph representation(s). Parameters: graph (Protein): :math:`n` protein(s)

Takes a PDB string and constructs a Protein object. WARNING: All non-standard residue types will be converted into UNK. All non-standard atoms

Returns random tuples (s, V) drawn elementwise from a normal distribution. :param n: number of data points :param dims: tuple of dim