openforcefield.utils.utils.convert_0_2_smirnoff_to_0_3

openforcefield.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_2dict

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