dataStructures module

dataStructures.create_info_tensors(atName, int_dtype=torch.int16, device='cpu', verbose=False)

function that calculates the actual energy of the protein(s) or complex(es)

Parameters:

• atName (list) – shape: list of lists A list of the atom identifier. It encodes atom type, residue type, residue position and chain as an example GLN_39_N_B_0_0 refers to an atom N in a Glutamine, in position 39 of chain B. the last two zeros are used for the mutation engine and should be ignored This list can be generated using the madrax.utils.parsePDB function

• int_dtype (torch.dtype) – experimental! it is supposed to be used to run MadraX with different data types

• device (str) – device on which the object should be created. Example: “cpu” for CPU calculation, “cuda” for GPU calculation, “cuda:0” to use GPU 0. Refer to pytorch devices semantic for more information

Returns:

info_tensor – some precalculated values used to run MadraX

Return type:

tuple