quemb.molbe.chemfrag.BondConnectivity.get_BE_fragment

BondConnectivity.get_BE_fragment(i_center, n_BE)

Return the BE fragment around atom i_center.

The BE fragment is the set of motifs (heavy atoms if hydrogens are different) that are reachable from the center atom within (n_BE - 1) bonds. This means that n_BE == 1 returns only the center atom itself.

Parameters:

  • i_center (NewType(MotifIdx, NewType(AtomIdx, int))) – The index of the center atom.

  • n_BE (int) – Defines the (n_BE - 1)-th coordination sphere to consider.

Return type:

OrderedSet[NewType(MotifIdx, NewType(AtomIdx, int))]