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Commit 12879bc5 authored by Marco Biasini's avatar Marco Biasini
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adapt conop documentation to processors

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modules/conop/doc/connectivity.rst
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...@@ -6,14 +6,16 @@ Connectivity ...@@ -6,14 +6,16 @@ Connectivity
Motivation Motivation
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
Traditionally the connectivity between atoms has not been reliably described in
a PDB file. Different programs adopted various ways of finding out if two atoms
are connected. One way chosen is to rely on proper naming of the atoms. For The connectivity of atoms is notoriously difficult to come by for biological
example, the backbone atoms of the standard amino acids are named as N, CA, C macromolecules. PDB files, the de-factor standard exchange format for structural
and O and if atoms with these name appear in the same residue they are shown information allows bonds to be specified in CONECT records. However, they are not
connected. Another way is to apply additional heuristics to find out if a mandatory. Many programs, especially the ones not requiring on connectivity of
peptide bond between two consecutive residues is formed. Breaks in the backbone atoms, do not write CONECT records. As a result, programs and structural biology
are indicated, e.g., by introducing a discontinuity in the numbering of the residue. frameworks can't rely on connectivity information to be present. The connectivity
information needs to be derived in the program itself.
Loader heuristics are great if you are the one that implemented them but are Loader heuristics are great if you are the one that implemented them but are
problematic if you are just the user of a software that has them. As time goes problematic if you are just the user of a software that has them. As time goes
...@@ -25,12 +27,13 @@ software wants to read in a PDB files as is without making any changes. A ...@@ -25,12 +27,13 @@ software wants to read in a PDB files as is without making any changes. A
script in an automated pipeline, however, does want to either strictly reject script in an automated pipeline, however, does want to either strictly reject
files that are incomplete or fill-in missing structural features. All these files that are incomplete or fill-in missing structural features. All these
aspects are implemented in the conop module, separated from the loading of the aspects are implemented in the conop module, separated from the loading of the
PDB file, giving clients a fine grained control over the loading process. PDB file, giving clients a fine grained control over the loading process. The
conop logic can thus be reused in code requiring the presence of
The conop module defines a :class:`Builder` interface, to run connectivity The conop module defines a :class:`Processor` interface, to run connectivity
algorithms, that is to connect the atoms with bonds and perform basic clean up algorithms, that is to connect the atoms with bonds and perform basic clean up
of erroneous structures. The clients of the conop module can specify how the of erroneous structures. The clients of the conop module can specify how the
Builder should treat unknown amino acids, missing atoms and chemically Processor should treat unknown amino acids, missing atoms and chemically
infeasible bonds. infeasible bonds.
The high-level interface The high-level interface
...@@ -55,218 +58,103 @@ properties as well as to connect atoms with bonds. ...@@ -55,218 +58,103 @@ properties as well as to connect atoms with bonds.
conop.ConnectAll(ent) conop.ConnectAll(ent)
print ent.bonds # will print a list containing many bonds print ent.bonds # will print a list containing many bonds
For a more fine-grained control, consider using the :class:`Builder` interface. For a more fine-grained control, consider using the :class:`Processor` interface.
The builder interface Processors
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
The exact behaviour for a builder is implementation-specific. So far, two The exact behaviour for a processor is implementation-specific. So far, two
classes implement the Builder interface: A heuristic and a rule-based builder. The builders mainly differ in the source of their connectivity information. The classes implement the processor interface: A heuristic and a rule-based processor.
HeuristicBuilder uses a hard-coded heuristic connectivity table for the 20 The processor mainly differ in the source of their connectivity information. The
Heuristicprocessor uses a hard-coded heuristic connectivity table for the 20
standard amino acids as well as nucleotides.For other compounds such as ligands standard amino acids as well as nucleotides.For other compounds such as ligands
the HeuristicBuilder runs a distance-based connectivity algorithm that connects the HeuristicProcessor runs a distance-based connectivity algorithm that connects
two atoms if they are closer than a certain threshold. The RuleBasedBuilder two atoms if they are closer than a certain threshold. The RuleBasedProcessor
uses a connectivity library containing all molecular components present in the uses a connectivity library containing all molecular components present in the
PDB files on PDB.org. The library can easily be extended with custom PDB files on PDB.org. The library can easily be extended with custom
connectivity information, if required. If a :doc:`compound library <compoundlib>` is present, the :class:`RuleBasedBuilder` is enabled by default, otherwise the :class:`HeuristicBuilder` is used as a fallback. connectivity information, if required. If a :doc:`compound library <compoundlib>` is
present, the :class:`RuleBasedProcessor` is enabled by default, otherwise the
:class:`HeuristicProcessor` is used as a fallback.
The following 3 functions give you access to builders known to OpenStructure,
and allow you to set the default builder:
The Processor base class
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
.. autofunction:: GetBuilder() .. class:: Processor
.. autofunction:: RegisterBuilder() .. attribute:: connect
.. autofunction:: SetDefaultBuilder()
The Builder baseclass Whether to connect atoms by bonds. Enabled by default. 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.
.. class:: Builder :type: :class:`bool`
.. method:: CompleteAtoms(residue) .. attribute:: zero_occ_treatment
add any missing atoms to the residue based on its key, with coordinates set Controls the behaviour of importing atoms with zero occupancy. By default, this
to zero. is set to silent.
:param residue: must be a valid residue :type: :class:`str`
:type residue: mol.ResidueHandle
.. attribute:: check_bond_feasibility
.. method:: CheckResidueCompleteness(residue)
Whether an additional bond feasibility check is performed. Disabled by default.
verify that the given residue has all atoms it is supposed to have based on Turn this on, if you would like to connect atoms by bonds only if they are
its key. within a reasonable distance.
:param residue: must be a valid residue :type: :class:`bool`
:type residue: mol.ResidueHandle
.. attribute:: assign_torsions
.. method:: IsResidueComplete(residue)
Check whether the residue has all atoms it is supposed to have. Hydrogen
atoms are not required for a residue to be complete.
:param residue: must be a valid residue
:type residue: mol.ResidueHandle
.. method:: IdentifyResidue(residue)
attempt to identify the residue based on its atoms, and return a suggestion
for the proper residue key.
:param residue: must be a valid residue
:type residue: mol.ResidueHandle
.. method:: ConnectAtomsOfResidue(residue)
Connects atoms of residue based on residue and atom name. This method does
not establish inter-residue bonds. To connect atoms that belong to
different residues, use :meth:`ConnectResidueToPrev`, or
:meth:`ConnectResidueToNext`.
:param residue: must be a valid residue
:type residue: mol.ResidueHandle
.. method:: ConnectResidueToPrev(residue, prev)
Connect atoms of residue to previous. The order of the parameters is
important. In case of a polypeptide chain, the residues are thought to be
ordered from N- to C- terminus.
:param residue: must be a valid residue
:type residue: mol.ResidueHandle
:param prev: valid or invalid residue
:type prev: mol.ResidueHandle
.. method:: DoesPeptideBondExist(n, c)
Check if peptide bond should be formed between the `n` and `c` atom. This
method is called by ConnectResidueWithNext() after making sure that
both residues participating in the peptide bond are peptide linking
components.
By default, :meth:`IsBondFeasible` is used to check whether the two atoms
form a peptide bond.
:param n: backbone nitrogen atom (IUPAC name `N`). Must be valid.
:type n: mol.AtomHandle
:param c: backbone C-atom (IUPAC name `C`). Must be valid.
:type c: mol.AtomHandle
.. method:: IsBondFeasible(atom_a, atom_b)
Overloadable hook to check if bond between to atoms is feasible. The
default implementation uses a distance-based check to check if the
two atoms should be connected. The atoms are connected if they are in
the range of 0.8 to 1.2 times their van-der-WAALS radius.
:param atom_a: a valid atom
:type atom_b: mol.AtomHandle
:param atom_a: a valid atom
:type atom_b: mol.AtomHandle
.. method:: GuessAtomElement(atom_name, hetatm)
guess element of atom based on name and hetatm flag
:param atom_name: IUPAC atom name, e.g. `CA`, `CB` or `N`.
:type atom_name: string
:param hetatm: Whether the atom is a hetatm or not
:type hetatm: bool
.. method:: AssignBackboneTorsionsToResidue(residue)
For :meth:`peptide-linking residues <mol.ResidueHandle.IsPeptideLinking>`,
residues, assigns phi, psi and omega torsions to amino acid.
:param residue: must be a valid residue
:type residue: mol.ResidueHandle
.. method:: GuessChemClass(residue)
Guesses the chemical class of the residue based on its atom and Whether backbone torsions should be added to the backbone. Disabled by default.
connectivity. Set to true, to assign PHI, PSI and OMEGA torsions to the peptide residues.
So far, the method only guesses whether the residue is a peptide. A residue :type: :class:`bool`
is a peptide if all the backbone atoms N,CA,C,O are present, have the right
element and are in a suitable orientation to form bonds.
The RuleBasedBuilder class .. method:: Process(ent)
Processess the entity *ent* according to the current options.
The RuleBasedProcessor class
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
.. class:: RuleBasedBuilder(compound_lib) .. class:: RuleBasedProcessor(compound_lib)
:param compound_lib: The compound library :param compound_lib: The compound library
:type compound_lib: :class:`CompoundLib` :type compound_lib: :class:`CompoundLib`
The :class:`RuleBasedBuilder` implements the :class:`Builder` interface. The :class:`RuleBasedProcessor` implements the :class:`Processor` interface.
Refer to its documentation for a basic description of the methods. Refer to its documentation for methods and accessors common to all processor.
.. method:: CheckResidueCompleteness(residue)
By using the description of the chemical compound, the completeness of
the residue is verified. The method distinguishes between required atoms
and atoms that are optional, like `OXT` that is only present, if not
peptide bond is formed. Whenever an unknown atom is encountered,
:meth:`OnUnknownAtom` is invoked. Subclasses of the
:class:`RuleBasedBuilder` may implement some additional logic to deal with
unknown atom. Likewise, whenever a required atom is missing,
:meth:`OnMissingAtom` is invoked. Hydrogen atoms are not considered as
required by default.
:param residue: must be a valid residue
:type residue: mol.ResidueHandle
.. method:: IdentifyResidue(residue)
Looks-up the residue in the database of chemical compounds and returns
the name of the residue or "UNK" if the residue has not been found in the
library.
:param residue: must be a valid residue
:type residue: mol.ResidueHandle
.. method:: OnUnknownAtom(atom)
Invoked whenever an unkknown atom has been encountered during a residue
completeness check.
The default implementation guesses the atom properties based on the name
and returns false, meaning that it should be treated as an unknown atom.
Custom implementations of this method may delete the atom, or modify it.
:param atom: the unknown atom
:type atom: mol.AtomHandle
.. method:: OnMissingAtom(atom)
Invoked whenever an atom is missing. It is up to the overloaded method
to deal with the missing atom, either by ignoring it or by inserting a
dummy atom.
:param atom: The missing atom's name
:type atom: string
.. method:: GetUnknownAtoms(residue)
Returns the unknown atoms of this residue, that is all atoms that .. attribute:: strict_hydrogens
are not part of the compound lib definition.
:rtype: list of :class:`~ost.mol.AtomHandle` instances
Changing the default builder Whether to use strict hydrogen naming rules outlined in the compound library.
--------------------------------------------------------------------------------- Disabled by default.
The default builder can be specified with :func:`SetDefaultBuilder`. Before being :type: :class:`bool`
able to set a builder, it needs to be registered with :func:`RegisterBuilder`.
By default, there is always a builder called "HEURISTIC" registered. If, for some .. attribute:: unk_atom_treatment
reason your are currently using the :class:`RuleBasedBuilder` and you would like
to switch to that builder, call Treatment upon encountering an unknown atom. Default: 'warn'.
:type: :class:`str`
.. attribute:: unk_res_treatment
Treatment upon encountering an unknown residue
:type: :class:`str`
.. attribute:: fix_elements
Whether the element of the atom should be changed to the atom defined in the
compound library. Enabled by default.
:type: :class:`bool`
.. code-block:: python
conop.SetDefaultBuilder("HEURISTIC")
modules/conop/doc/conop.rst
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...@@ -6,9 +6,10 @@ ...@@ -6,9 +6,10 @@
connectivity information of molecules. connectivity information of molecules.
The main task of the :mod:`~ost.conop` module is to connect atoms with bonds.
While the bond class is also part of the base module, the conop module deals The main task of the conop module is to interpret the topology and connectivity of
with setting up the correct bonds between atoms. proteins, polynucleotides and small molecules, e.g. after importing a structure
from a PDB file. In addition, it provides an infrastructure for consistency checks.
In this module In this module
...@@ -20,4 +21,5 @@ In this module ...@@ -20,4 +21,5 @@ In this module
aminoacid aminoacid
connectivity connectivity
compoundlib compoundlib
cleanup cleanup
\ No newline at end of file functions
modules/conop/doc/functions.rst
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...@@ -8,7 +8,7 @@ Conop Functions ...@@ -8,7 +8,7 @@ Conop Functions
Assigns the backbone torsions PHI, PSI and OMEGA. The backbone atoms Assigns the backbone torsions PHI, PSI and OMEGA. The backbone atoms
are required to be connected for the torsions to be added. In addition, are required to be connected for the torsions to be added. In addition,
only residues for which :method:`ResidueHandle.IsPeptideLinking` returns only residues for which :meth:`mol.ResidueHandle.IsPeptideLinking` returns
true are considered. true are considered.
The first signature assigns the torsions to *res*, assuming prev is The first signature assigns the torsions to *res*, assuming prev is
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