cgexplore.molecular.SpindryConformer¶

class cgexplore.molecular.SpindryConformer(supramolecule: spindry._internal.supramolecule.SupraMolecule, energy_decomposition: dict, conformer_id: int | None = None, source: str | None = None)[source]¶

Bases: object

Methods

to_stk_molecule

Get an stk molecule from spindry.

Attributes

`supramolecule`
`energy_decomposition`
`conformer_id`
`source`

Parameters:

supramolecule (SupraMolecule)
energy_decomposition (dict)
conformer_id (int | None)
source (str | None)

to_stk_molecule()[source]¶

Get an stk molecule from spindry.

Return type:: Molecule

conformer_id: int | None¶

energy_decomposition: dict¶

source: str | None¶

supramolecule: SupraMolecule¶