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 (Optional[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 (Optional[Molecule]) – 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 (Optional[int]) – 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.

Return type:: Atom
Returns:: The atom.

get_building_block()[source]

Get the building block from which the atom originates.

Return type:: Optional[Molecule]
Returns:: The building block or None 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.

Return type:: Optional[Atom]
Returns:: The building block atom or None 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.

Return type:: Optional[int]
Returns:: The unique building block id or None if the atom was not originally found in a building block, but was added by the construction process instead.