diff --git a/modules/mol/base/doc/entity.rst b/modules/mol/base/doc/entity.rst index a0946b7f4bab7248565cac5dd8980dc1ab54b431..1415337f3aa1428943c42afc3e8fe9cf8570dfb7 100644 --- a/modules/mol/base/doc/entity.rst +++ b/modules/mol/base/doc/entity.rst @@ -691,6 +691,8 @@ The Handle Classes pdb.org. When loading MMCIF structures, this property is set based on `seqres` information and differs from PDB structures. Also available as :meth:`IsLigand`, :meth:`SetIsLigand`. + + :type: bool .. attribute:: is_protein @@ -701,6 +703,8 @@ The Handle Classes :meth:`IsPeptideLinking` this excludes residues which are not connected to neighbouring residues such as CA-only residues or badly positioned ones. + :type: bool + .. attribute:: peptide_linking Whether residue can form peptide bonds. This is determined based on @@ -857,6 +861,28 @@ The Handle Classes See :attr:`valid` + .. method:: IsLigand() + + See :attr:`is_ligand` + + .. method:: SetIsLigand() + + Set the :meth:`IsLigand` flag explicitly. + + :param ligand: Whether this residue is a ligand or not + :type ligand: bool + + .. method:: IsProtein() + + See :attr:`is_protein` + + .. method:: SetIsProtein() + + Set the :meth:`IsProtein` flag explicitly. + + :param protein: Whether this residue is a protein or not + :type protein: bool + .. class:: AtomHandle diff --git a/modules/mol/base/pymod/export_residue.cc b/modules/mol/base/pymod/export_residue.cc index d4b741d3bc1a173974c28067d71debf8342131e5..8a6fbe99ece49ddfc6e5d2a5fb723239d69619e0 100644 --- a/modules/mol/base/pymod/export_residue.cc +++ b/modules/mol/base/pymod/export_residue.cc @@ -214,10 +214,10 @@ void export_Residue() .add_property("chem_type", &ResidueBase::GetChemType) .add_property("is_ligand", &ResidueBase::IsLigand, &ResidueBase::SetIsLigand) .def("IsLigand", &ResidueBase::IsLigand) - .def("SetIsLigand", &ResidueBase::SetIsLigand) + .def("SetIsLigand", &ResidueBase::SetIsLigand, arg("ligand")) .add_property("is_protein", &ResidueBase::IsProtein, &ResidueBase::SetIsProtein) - .def("IsProtein", &ResidueBase::IsProtein) + .def("IsProtein", &ResidueBase::IsProtein, arg("protein")) .def("SetIsProtein", &ResidueBase::SetIsProtein) .add_property("number", make_function(&ResidueBase::GetNumber,