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”.
Hierarchical dict representing a SMIRNOFF data structure according the the 0.2 spec
Hierarchical dict representing a SMIRNOFF data structure according the the 0.3 spec