openff.toolkit.utils.utils.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