openff-interchange documentation

openff-interchange

Upcoming changes in Interchange 0.4

The 0.4.x line of releases will be limited to the following upstream versions:

• Python >=3.10

• Pydantic v2

• Openff Toolkit >=0.15

The following attributes have been renamed and deprecated since version 0.3.0 and will be removed:

• Interchange.handlers was renamed to Interchange.collections

• Collection.slot_map was renamed to Collection.key_map

  • Note that this applies to all collections, i.e. SMIRNOFFProperTorsionCollection is a subclass of Collection

The + operator on Interchange objects, which has only been supported on an experimental basis, is removed and its functionality moved to Interchange.combine.