quemb.molbe.chemfrag.PurelyStructureFragmented.get_autocratically_matched

PurelyStructureFragmented.get_autocratically_matched()

Ensure that no centers exist, that are shared among fragments.

This is the same as using autocratic matching. If there is a motif, which appears as center in multiple fragments, we will choose a fragment whose origin is closest to the center. In this fragment it will stay a center, while the same motif will become an edge in the other fragments.

For example, if we have the following nested structure (part of a larger molecule that continues left and right)

--- 1 - 2 - 3 - 4 - 5 ---
            |
            6
            |
            7

and assume BE(3) fragmentation then the atom 6 appears as center in the BE(3)-fragments around atoms 2, 3, and 4. Since atom 6 is closest to atom 3, it will stay a center in the fragment around atom 3 and will be re-declared as edge in the fragments around 2 and 4.

Return type:

Self