diff --git a/modules/mol/alg/doc/molalg.rst b/modules/mol/alg/doc/molalg.rst index 5548d1cd951f4e5d11a9f3adba543d0f587ee024..01cef99085b466abc675a476fe1a3c7ee8e6d46a 100644 --- a/modules/mol/alg/doc/molalg.rst +++ b/modules/mol/alg/doc/molalg.rst @@ -118,11 +118,10 @@ Local Distance Test scores (lDDT, DRMSD) :mod:`ligand_scoring <ost.mol.alg.ligand_scoring>` -- Ligand scoring functions -------------------------------------------------------------------------------- -.. autoclass:: ost.mol.alg.ligand_scoring.LigandScorer +.. automodule:: ost.mol.alg.ligand_scoring :members: :member-order: bysource - -.. currentmodule:: ost.mol.alg + :synopsis: Scoring of ligands :mod:`chain_mapping <ost.mol.alg.chain_mapping>` -- Chain Mapping diff --git a/modules/mol/alg/pymod/ligand_scoring.py b/modules/mol/alg/pymod/ligand_scoring.py index 405383321c645dd052b32065456dde1ba2c47118..c44ec74c0071cd633b2763b6f5d95d2ec89aef9c 100644 --- a/modules/mol/alg/pymod/ligand_scoring.py +++ b/modules/mol/alg/pymod/ligand_scoring.py @@ -477,7 +477,7 @@ def ResidueToGraph(residue, by_atom_index=False): atom names. :type by_atom_index: :class:`bool` - Nodes are labeled with the Atom's :attr:`~ost.mol.AtomHandle.element` + Nodes are labeled with the Atom's :attr:`~ost.mol.AtomHandle.element`. """ nxg = networkx.Graph() nxg.add_nodes_from([a.name for a in residue.atoms], element=[a.element for a in residue.atoms]) @@ -615,9 +615,7 @@ def _ComputeSymmetries(model_ligand, target_ligand, substructure_match=False, class NoSymmetryError(Exception): - """Exception to be raised when no symmetry can be found - - Those are cases we might want to capture for default behavior. + """Exception to be raised when no symmetry can be found. """ pass