schrodinger.livedesign.entity_registration.knowledge_based module

schrodinger.livedesign.entity_registration.knowledge_based.to_entity_tree(monomer_mol: Mol, options=None)

Given a monomeric structure, break it down into simple polymers and build up an entity tree. There are four potential ways to break down a monomer mol, these are listed in order of preference:

1. [TODO, SHARED-11801] Use polymer groups to determine and break into a tree structure, then classify from bottom up

2. The input has interpolymer connections. Can break down into antibody with arms using connectivity

   information

3. [TO DEPRECATE] The input has extended annotations. Can break down into antibody with arms.

4. The input has none of the above. Can classify and group arms, but will not be grouped into an

   antibody.

Extended annotations are translated into a polymer graph to act as interpolymer connections for simplicity.