diff --git a/modelling/pymod/_pipeline.py b/modelling/pymod/_pipeline.py index db7fc2ad4b7d8cafcf530a17695ee3fae2113f68..1302bcf56d5e880f148d921062e23909ad945553 100644 --- a/modelling/pymod/_pipeline.py +++ b/modelling/pymod/_pipeline.py @@ -183,7 +183,7 @@ def _GetSimEntity(sim): def BuildSidechains(mhandle, merge_distance=4, fragment_db=None, structure_db=None, torsion_sampler=None, - rotamer_library=None): + rotamer_library=None, keep_sidechains=True): '''Build sidechains for model. This is a wrapper for :func:`promod3.modelling.ReconstructSidechains`, @@ -213,7 +213,12 @@ def BuildSidechains(mhandle, merge_distance=4, fragment_db=None, :func:`modelling.ReconstructSidechains`, a default one is loaded if None. :type rotamer_library: :class:`~promod3.sidechain.RotamerLib` or - :class:`~promod3.sidechain.BBDepRotamerLib` + :class:`~promod3.sidechain.BBDepRotamerLib` + :param keep_sidechains: Used as parameter for + :func:`~promod3.modelling.ReconstructSidechains`, + controls if complete sidechains in *mhandle* should + be kept and not re-modelled. + :type keep_sidechains: :class:`bool` ''' prof = core.StaticRuntimeProfiler.StartScoped('pipeline::BuildSidechains') ost.LogInfo("Rebuilding sidechains.") @@ -246,7 +251,7 @@ def BuildSidechains(mhandle, merge_distance=4, fragment_db=None, FillLoopsByDatabase(mhandle, fragment_db, structure_db, torsion_sampler, ring_punch_detection=2) # re-build sidechains - ReconstructSidechains(mhandle.model, keep_sidechains=True, + ReconstructSidechains(mhandle.model, keep_sidechains=keep_sidechains, rotamer_library=rotamer_library) # restore gaps mhandle.gaps = StructuralGapList()