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Commit ff4cdf00 authored by Gerardo Tauriello's avatar Gerardo Tauriello
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Exported and documented ResidueHandle.is_protein

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...@@ -60,9 +60,11 @@ The Processor base class ...@@ -60,9 +60,11 @@ The Processor base class
.. attribute:: connect .. attribute:: connect
Whether to connect atoms by bonds. Enabled by default. Turn this off if you Whether to connect atoms by bonds. Enabled by default. This also sets the
would like to speed up the loading process and do not require connectivity :attr:`~ost.mol.ResidueHandle.is_protein` property of residues when peptide
information to be present in your structures. bonds are created. Turn this off if you would like to speed up the loading
process and do not require connectivity information to be present in your
structures.
:type: :class:`bool` :type: :class:`bool`
......
...@@ -538,7 +538,14 @@ The Handle Classes ...@@ -538,7 +538,14 @@ The Handle Classes
Whether the residue is a ligand. When loading PDB structures, this property Whether the residue is a ligand. When loading PDB structures, this property
is set based on the HET records. This also means, that this property will is set based on the HET records. This also means, that this property will
most likely not be set properly for all except PDB files coming from most likely not be set properly for all except PDB files coming from
pdb.org. pdb.org. Also available as :meth:`IsLigand`, :meth:`SetIsLigand`.
.. attribute:: is_protein
Whether the residue is considered to be part of a protein. This is set when
loading a structure if the residue forms a feasible peptide bond to the
previous or next residue (see :meth:`~ost.conop.IsBondFeasible`). Also
available as :meth:`IsProtein`, :meth:`SetIsProtein`.
.. attribute:: index .. attribute:: index
...@@ -658,7 +665,7 @@ The Handle Classes ...@@ -658,7 +665,7 @@ The Handle Classes
.. attribute:: occupancy .. attribute:: occupancy
The atom's occupancy in the range 0 to 1. Read/write. Also available as The atom's occupancy in the range 0 to 1. Read/write. Also available as
meth:`GetOccupancy`, :meth:`SetOccupancy`. :meth:`GetOccupancy`, :meth:`SetOccupancy`.
:type: float :type: float
.. attribute:: b_factor .. attribute:: b_factor
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...@@ -195,9 +195,8 @@ This index is the same for views and handles. ...@@ -195,9 +195,8 @@ This index is the same for views and handles.
**peptide** (bool): Whether the residue is :meth:`peptide linking **peptide** (bool): Whether the residue is :meth:`peptide linking
<ResidueHandle.IsPeptideLinking>`. <ResidueHandle.IsPeptideLinking>`.
**protein** (bool): Whether the residue is considered to be part of a protein. **protein** (bool): Whether the residue is considered to be
This is set when loading a structure if the residue forms a feasible peptide :attr:`part of a protein <ResidueHandle.is_protein>`.
bond to the previous or next residue.
**rbfac** (float): average B (temperature) factor of residue **rbfac** (float): average B (temperature) factor of residue
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...@@ -202,6 +202,10 @@ void export_Residue() ...@@ -202,6 +202,10 @@ void export_Residue()
.add_property("is_ligand", &ResidueBase::IsLigand, &ResidueBase::SetIsLigand) .add_property("is_ligand", &ResidueBase::IsLigand, &ResidueBase::SetIsLigand)
.def("IsLigand", &ResidueBase::IsLigand) .def("IsLigand", &ResidueBase::IsLigand)
.def("SetIsLigand", &ResidueBase::SetIsLigand) .def("SetIsLigand", &ResidueBase::SetIsLigand)
.add_property("is_protein", &ResidueBase::IsProtein,
&ResidueBase::SetIsProtein)
.def("IsProtein", &ResidueBase::IsProtein)
.def("SetIsProtein", &ResidueBase::SetIsProtein)
.add_property("number", .add_property("number",
make_function(&ResidueBase::GetNumber, make_function(&ResidueBase::GetNumber,
return_value_policy<copy_const_reference>())) return_value_policy<copy_const_reference>()))
......
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