diff --git a/modules/mol/alg/doc/molalg.rst b/modules/mol/alg/doc/molalg.rst index 550c5d803871adc562e1253ed61a4c73330a5434..dfa77bc36cb09c24fb7838bd21a96b8b4cec9ed4 100644 --- a/modules/mol/alg/doc/molalg.rst +++ b/modules/mol/alg/doc/molalg.rst @@ -539,6 +539,78 @@ Local Distance Test scores (lDDT, DRMSD) :return: String representation of the lDDTSettings object. :rtype: :class:`str` +.. class:: lDDTScorer(reference, model, settings) + + Object to compute lDDT scores. + + Example usage with pre-prepared references. + + .. code:: python + + import ost + + :param references: Sets :attr:`references` + :param model: Sets :attr:`model` + :param settings: Sets :attr:`settings` + + .. attribute:: references + + A list of reference structures. + + :type: list(:class:`~ost.mol.EntityView`) + + .. attribute:: model + + A model structure. + + :type: :class:`~ost.mol.EntityView` + + .. attribute:: settings + + Settings used to calculate lDDT. + + :type: :class:`~ost.mol.alg.lDDTSettings` + + .. attribute:: global_dist_list + + Global map of residue properties. + + :type: :class:`~ost.mol.alg.GlobalRDMap` + + .. attribute:: global_score + + Global lDDT score. + + :type: float + + .. attribute:: conserved_contacts + + Number of conserved distances. + + :type: int + + .. attribute:: total_contacts + + Number of total distances. + + :type: + + .. attribute:: local_scores + + Local scores. + + :type: list(:class:`~ost.mol.alg.lDDTLocalScore`) + + .. attribute:: is_valid + + Is the calculated score valid? + + :type: bool + + .. method:: PrintPerResidueStats + + Print per-residue statistics. + .. class:: UniqueAtomIdentifier(chain, residue_number, residue_name, atom_name)