Atom Info

class AtomInfo(atom, building_block_atom, building_block, building_block_id)[source]

Bases: object

Holds additional info about ConstructedMolecule atoms.

Methods

`get_atom`()	Get the atom about which information is held.
`get_building_block`()	Get the building block from which the atom originates.
`get_building_block_atom`()	Get the original atom held by the building block.
`get_building_block_id`()	Get the id of the atom's building block.

__init__(atom, building_block_atom, building_block, building_block_id)[source]

Initialize an AtomInfo instance.

Parameters

atom (Atom) – The atom about which information is held.
building_block_atom (Atom) – The building block atom from which this atom originates. Can be None, if the atom was not part of the building block, but was added by the construction process instead.
building_block (Molecule or NoneType) – The building block from which the atom originates. Can be None, if the atom was not part of a building block, but was added by the construction process instead.
building_block_id (int or NoneType) – A unique id for each Molecule placed during the construction of the ConstructedMolecule. As a single Molecule can be placed multiple times during construction, the building_block_id allows the user to distinguish between each placement. Can be None, if the atom was not part of a building block, but was added by the construction process instead.

get_atom()[source]

Get the atom about which information is held.

Returns: The atom.
Return type: Atom

get_building_block()[source]

Get the building block from which the atom originates.

Returns

Molecule – The building block.
None (NoneType) – If the atom was not originally found in a building block, but was added by the construction process instead.

get_building_block_atom()[source]

Get the original atom held by the building block.

Returns

Atom – The building block atom.
None (NoneType) – If the atom was not originally found in a building block, but was added by the construction process instead.

get_building_block_id()[source]

Get the id of the atom’s building block.

A unique id for each Molecule placed during the construction of the ConstructedMolecule. As a single Molecule can be placed multiple times during construction, the building block id allows the user to distinguish between each placement.

Returns

int – The id.
None (NoneType) – If the atom was not originally found in a building block, but was added by the construction process instead.