grid.create_cubic_grid_from_molecule

grid.create_cubic_grid_from_molecule(mol, grid_points, delta=5)

Creates a cubic voxel from the position of atoms in a molecule

Parameters:

• mol (molecule_object)

• grid_points (list of 3) – the number of points for each coordinates

• delta (float, optional) – the length added on all directiosn to the box containing all atomic centers

Returns:

• voxel_origin (list of 3) – the origin of the voxel

• voxel_matrix (2d list) – the matrix of the voxel