convert_0_2_smirnoff_to_0_3

openff.toolkit.utils.utils.convert_0_2_smirnoff_to_0_3(smirnoff_data_0_2)[source]

Convert an 0.2-compliant SMIRNOFF dict to an 0.3-compliant one. This involves removing units from header tags and adding them to attributes of child elements. It also requires converting ProperTorsions and ImproperTorsions potentials from “charmm” to “fourier”.

Parameters

smirnoff_data_0_2 (dict) – Hierarchical dict representing a SMIRNOFF data structure according the the 0.2 spec

Returns

smirnoff_data_0_3 – Hierarchical dict representing a SMIRNOFF data structure according the the 0.3 spec