extract_cube.extract

extract_cube.extract(file, do_order_bonds=0)

Extracts a molecule from a cube file. As the bonds are not defined in a cube file, one can use do_order_bonds to use an algorithm that tries to find bonds. It is still in WIP.

Parameters:

• file (str)

• do_order_bonds (bool, optional) – if one wants to use an algorithm to find the order of the bonds

Returns:

mol (molecule) – the molecule extracted from the cube file with the voxel_origin, voxel_matrix and cube as properties