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schwede
openstructure
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72293cb4
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72293cb4
authored
7 years ago
by
Rafal Gumienny
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docs: SCHWED-3126 Update documentation for nonstandard
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modules/conop/doc/aminoacid.rst
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-60
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modules/conop/doc/aminoacid.rst
modules/mol/alg/doc/molalg.rst
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modules/mol/alg/doc/molalg.rst
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modules/conop/doc/aminoacid.rst
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@@ -79,63 +79,4 @@ Converter functions
.. method:: Empty()
Whether the set is empty, i.e. doesn't contain any amino acids.
Mapping functions
--------------------------------------------------------------------------------
The following functions help to convert one residue into another by reusing as
much as possible from the present atoms. They are mainly meant to map from
standard amino acid to other standard amino acids or from modified amino acids
to standard amino acids.
.. function:: CopyResidue(src_res, dst_res, editor)
Copies the atoms of ``src_res`` to ``dst_res`` using the residue names
as guide to decide which of the atoms should be copied. If ``src_res`` and
``dst_res`` have the same name, or ``src_res`` is a modified version of
``dst_res`` (i.e. have the same single letter code), CopyConserved will be
called, otherwise CopyNonConserved will be called.
:param src_res: The source residue
:type src_res: :class:`~ost.mol.ResidueHandle`
:param dst_res: The destination residue
:type dst_res: :class:`~ost.mol.ResidueHandle`
:returns: true if the residue could be copied, false if not.
.. function:: CopyConserved(src_res, dst_res, editor)
Copies the atoms of ``src_res`` to ``dst_res`` assuming that the parent
amino acid of ``src_res`` (or ``src_res`` itself) are identical to ``dst_res``.
If ``src_res`` and ``dst_res`` are identical, all heavy atoms are copied
to ``dst_res``. If ``src_res`` is a modified version of ``dst_res`` and the
modification is a pure addition (e.g. the phosphate group of phosphoserine),
the modification is stripped off and all other heavy atoms are copied to
``dst_res``. If the modification is not a pure addition, only the backbone
heavy atoms are copied to ``dst_res``.
Additionally, the selenium atom of ``MSE`` is converted to sulphur.
:param src_res: The source residue
:type src_res: :class:`~ost.mol.ResidueHandle`
:param dst_res: The destination residue
:type dst_res: :class:`~ost.mol.ResidueHandle`
:returns: a tuple of bools stating whether the residue could be copied and
whether the Cbeta atom was inserted into the ``dst_res``.
.. function:: CopyNonConserved(src_res, dst_res, editor)
Copies the heavy backbone atoms and Cbeta (except for ``GLY``) of ``src_res``
to ``dst_res``.
:param src_res: The source residue
:type src_res: :class:`~ost.mol.ResidueHandle`
:param dst_res: The destination residue
:type dst_res: :class:`~ost.mol.ResidueHandle`
:returns: a tuple of bools stating whether the residue could be copied and
whether the Cbeta atom was inserted into the ``dst_res``.
Whether the set is empty, i.e. doesn't contain any amino acids.
\ No newline at end of file
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modules/mol/alg/doc/molalg.rst
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@@ -1187,3 +1187,65 @@ used to skip frames in the analysis.
.. automodule:: ost.mol.alg.structure_analysis
:members:
.. _mapping-functions:
Mapping functions
--------------------------------------------------------------------------------
The following functions help to convert one residue into another by reusing as
much as possible from the present atoms. They are mainly meant to map from
standard amino acid to other standard amino acids or from modified amino acids
to standard amino acids.
.. function:: CopyResidue(src_res, dst_res, editor)
Copies the atoms of ``src_res`` to ``dst_res`` using the residue names
as guide to decide which of the atoms should be copied. If ``src_res`` and
``dst_res`` have the same name, or ``src_res`` is a modified version of
``dst_res`` (i.e. have the same single letter code), CopyConserved will be
called, otherwise CopyNonConserved will be called.
:param src_res: The source residue
:type src_res: :class:`~ost.mol.ResidueHandle`
:param dst_res: The destination residue
:type dst_res: :class:`~ost.mol.ResidueHandle`
:returns: true if the residue could be copied, false if not.
.. function:: CopyConserved(src_res, dst_res, editor)
Copies the atoms of ``src_res`` to ``dst_res`` assuming that the parent
amino acid of ``src_res`` (or ``src_res`` itself) are identical to ``dst_res``.
If ``src_res`` and ``dst_res`` are identical, all heavy atoms are copied
to ``dst_res``. If ``src_res`` is a modified version of ``dst_res`` and the
modification is a pure addition (e.g. the phosphate group of phosphoserine),
the modification is stripped off and all other heavy atoms are copied to
``dst_res``. If the modification is not a pure addition, only the backbone
heavy atoms are copied to ``dst_res``.
Additionally, the selenium atom of ``MSE`` is converted to sulphur.
:param src_res: The source residue
:type src_res: :class:`~ost.mol.ResidueHandle`
:param dst_res: The destination residue
:type dst_res: :class:`~ost.mol.ResidueHandle`
:returns: a tuple of bools stating whether the residue could be copied and
whether the Cbeta atom was inserted into the ``dst_res``.
.. function:: CopyNonConserved(src_res, dst_res, editor)
Copies the heavy backbone atoms and Cbeta (except for ``GLY``) of ``src_res``
to ``dst_res``.
:param src_res: The source residue
:type src_res: :class:`~ost.mol.ResidueHandle`
:param dst_res: The destination residue
:type dst_res: :class:`~ost.mol.ResidueHandle`
:returns: a tuple of bools stating whether the residue could be copied and
whether the Cbeta atom was inserted into the ``dst_res``.
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