mdciao.nomenclature.guess_by_nomenclature

mdciao.nomenclature.guess_by_nomenclature(CLin, top, fragments, nomenclature_name, return_str=True, accept_guess=False, **guess_kwargs)

Guess which fragments of a topology best align with a consensus nomenclature

Wraps around guess_nomenclature_fragments to interpret its answer

Parameters

  • CLin (LabelerConsensus) – The nomenclature object to use for guessing

  • top (Topology) – The topology whose fragments are being matched with those in CLin

  • fragments (iterable) – Fragment definitions

  • nomenclature_name (str) – A string identifying the nomenclature type, e.g. “CGN” or “GPCR”. For logging purposes

  • return_str (bool, default is True) – Return the answer the user provided in case an alternative guess

  • accept_guess (bool, default is False) – Accept the guess of guess_nomenclature_fragments without asking for confirmation

  • guess_kwargs (dict, optional) – Keyword arguments for guess_nomenclature_fragments

Returns

answer – Only if return_str is True

Return type

str