AtomPropertiesLookupTable

model openff.nagl.lookups.AtomPropertiesLookupTable[source]

Class for storing property lookup tables for atom properties

Fields:
field properties: mappingproxy[str, AtomPropertiesLookupTableEntry] [Required]

The property lookup table

field property_type: Literal['atom'] = 'atom'

The type of the property

lookup(molecule: Molecule) → Tensor[source]

Look up the property value for a molecule

Parameters:

molecule (openff.toolkit.topology.Molecule) – The molecule to look up

Returns:

torch.Tensor – The property values, in the order of the molecule’s atoms

Raises:

KeyError – If the property value cannot be found for this molecule