quemb.molbe.autofrag.FragmentMap.remove_nonnunique_frags

FragmentMap.remove_nonnunique_frags(natm)

Remove all fragments which are strict subsets of another.

Remove all fragments whose AO indices can be identified as subsets of another fragment’s. The center site for the removed frag is then added to that of the superset. Because doing so will necessarily change the definition of fragments, we repeat it up to natm times such that all fragments are guaranteed to be distinct sets. another fragment’s. The center site for the removed frag is then added to that of the superset. Because doing so will necessarily change the definition of fragments, we repeat it up to natm times such that all fragments are guaranteed to be distinct sets.

Return type:

None