From fa54de98580f0967cb825781415da988b690e5c0 Mon Sep 17 00:00:00 2001 From: Xavier Robin <xavier.robin@unibas.ch> Date: Thu, 19 Jan 2023 16:24:09 +0100 Subject: [PATCH] doc: SCHWED-5783 add new functions --- modules/mol/alg/doc/molalg.rst | 5 ++--- modules/mol/alg/pymod/ligand_scoring.py | 6 ++---- 2 files changed, 4 insertions(+), 7 deletions(-) diff --git a/modules/mol/alg/doc/molalg.rst b/modules/mol/alg/doc/molalg.rst index 5548d1cd9..01cef9908 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 405383321..c44ec74c0 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 -- GitLab