The division of molecular clusters into its consisting monomers (Line 3) is done as a "connectivity map". This means that for all atoms, A i , the distance to all other atoms, A j , is computed and these are connected, if they are reasonably close to each other. We have found that the maximum allowed distance between atoms computed as min(s + s ⋅ 0.3, 2.0 Å) with s being the smallest distance found between A i and any of the other atoms A j , to be a good measure for "reasonably close". This is done ignoring all hydrogen atoms, which are added at the end to the monomer for which they are in closest proximity to.