openff.toolkit.topology.TopologyBond

class openff.toolkit.topology.TopologyBond(bond, topology_molecule)[source]

A TopologyBond is a lightweight data structure that represents a single openff.toolkit.topology.molecule.Bond in a Topology. A TopologyBond consists of two references – One to its fully detailed “bond”, an openff.toolkit.topology.molecule.Bond, and another to its parent “topology_molecule”, which occupies a spot in the parent Topology’s TopologyMolecule list.

As some systems can be very large, there is no always-existing representation of a TopologyBond. They are created on demand as the user requests them.

Warning

This API is experimental and subject to change.

__init__(bond, topology_molecule)[source]

Parameters

bondAn openff.toolkit.topology.molecule.Bond: The reference bond.
topology_moleculeAn openff.toolkit.topology.TopologyMolecule: The TopologyMolecule that this TopologyBond belongs to.

Methods

`__init__`(bond, topology_molecule)	Parameters
`from_bson`(serialized)	Instantiate an object from a BSON serialized representation.
`from_dict`(d)	Static constructor from dictionary representation.
`from_json`(serialized)	Instantiate an object from a JSON serialized representation.
`from_messagepack`(serialized)	Instantiate an object from a MessagePack serialized representation.
`from_pickle`(serialized)	Instantiate an object from a pickle serialized representation.
`from_toml`(serialized)	Instantiate an object from a TOML serialized representation.
`from_xml`(serialized)	Instantiate an object from an XML serialized representation.
`from_yaml`(serialized)	Instantiate from a YAML serialized representation.
`to_bson`()	Return a BSON serialized representation.
`to_dict`()	Convert to dictionary representation.
`to_json`([indent])	Return a JSON serialized representation.
`to_messagepack`()	Return a MessagePack representation.
`to_pickle`()	Return a pickle serialized representation.
`to_toml`()	Return a TOML serialized representation.
`to_xml`([indent])	Return an XML representation.
`to_yaml`()	Return a YAML serialized representation.

Attributes

`atoms`	Get the TopologyAtoms connected to this TopologyBond.
`bond`	Get the reference Bond for this TopologyBond.
`bond_order`	Get the order of this TopologyBond.
`molecule`	Get the reference Molecule that this TopologyBond belongs to.
`topology_bond_index`	Get the index of this bond in its parent Topology.
`topology_molecule`	Get the TopologyMolecule that this TopologyBond belongs to.

property bond

Get the reference Bond for this TopologyBond.

Returns

an openff.toolkit.topology.molecule.Bond

property topology_molecule

Get the TopologyMolecule that this TopologyBond belongs to.

Returns

openff.toolkit.topology.TopologyMolecule

property topology_bond_index

Get the index of this bond in its parent Topology.

Returns

int: The index of this bond in its parent topology.

property molecule

Get the reference Molecule that this TopologyBond belongs to.

Returns

openff.toolkit.topology.molecule.Molecule

property bond_order

Get the order of this TopologyBond.

Returns

intbond order

property atoms

Get the TopologyAtoms connected to this TopologyBond.

Returns

iterator of openff.toolkit.topology.TopologyAtom

to_dict()[source]: Convert to dictionary representation.

classmethod from_dict(d)[source]: Static constructor from dictionary representation.

classmethod from_bson(serialized)

Instantiate an object from a BSON serialized representation.

Specification: http://bsonspec.org/

Parameters

serializedbytes: A BSON serialized representation of the object

Returns

instancecls: An instantiated object

classmethod from_json(serialized)

Instantiate an object from a JSON serialized representation.

Specification: https://www.json.org/

Parameters

serializedstr: A JSON serialized representation of the object

Returns

instancecls: An instantiated object

classmethod from_messagepack(serialized)

Instantiate an object from a MessagePack serialized representation.

Specification: https://msgpack.org/index.html

Parameters

serializedbytes: A MessagePack-encoded bytes serialized representation

Returns

instancecls: Instantiated object.

classmethod from_pickle(serialized)

Instantiate an object from a pickle serialized representation.

Warning

This is not recommended for safe, stable storage since the pickle specification may change between Python versions.

Parameters

serializedstr: A pickled representation of the object

Returns

instancecls: An instantiated object

classmethod from_toml(serialized)

Instantiate an object from a TOML serialized representation.

Specification: https://github.com/toml-lang/toml

Parameters

serlializedstr: A TOML serialized representation of the object

Returns

instancecls: An instantiated object

classmethod from_xml(serialized)

Instantiate an object from an XML serialized representation.

Specification: https://www.w3.org/XML/

Parameters

serializedbytes: An XML serialized representation

Returns

instancecls: Instantiated object.

classmethod from_yaml(serialized)

Instantiate from a YAML serialized representation.

Specification: http://yaml.org/

Parameters

serializedstr: A YAML serialized representation of the object

Returns

instancecls: Instantiated object

to_bson()

Return a BSON serialized representation.

Specification: http://bsonspec.org/

Returns

serializedbytes: A BSON serialized representation of the objecft

to_json(indent=None)

Return a JSON serialized representation.

Specification: https://www.json.org/

Parameters

indentint, optional, default=None: If not None, will pretty-print with specified number of spaces for indentation

Returns

serializedstr: A JSON serialized representation of the object

to_messagepack()

Return a MessagePack representation.

Specification: https://msgpack.org/index.html

Returns

serializedbytes: A MessagePack-encoded bytes serialized representation of the object

to_pickle()

Return a pickle serialized representation.

Warning

This is not recommended for safe, stable storage since the pickle specification may change between Python versions.

Returns

serializedstr: A pickled representation of the object

to_toml()

Return a TOML serialized representation.

Specification: https://github.com/toml-lang/toml

Returns

serializedstr: A TOML serialized representation of the object

to_xml(indent=2)

Return an XML representation.

Specification: https://www.w3.org/XML/

Parameters

indentint, optional, default=2: If not None, will pretty-print with specified number of spaces for indentation

Returns

serializedbytes: A MessagePack-encoded bytes serialized representation.

to_yaml()

Return a YAML serialized representation.

Specification: http://yaml.org/

Returns

serializedstr: A YAML serialized representation of the object