convert_0_1_smirnoff_to_0_2

openff.toolkit.utils.utils.convert_0_1_smirnoff_to_0_2(smirnoff_data_0_1)[source]

Convert an 0.1-compliant SMIRNOFF dict to an 0.2-compliant one. This involves renaming several tags, adding Electrostatics and ToolkitAM1BCC tags, and separating improper torsions into their own section.

Parameters

smirnoff_data_0_1 (dict) – Hierarchical dict representing a SMIRNOFF data structure according the the 0.1 spec

Returns

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