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.