2021 Topology Refactor
Requirements resources:
https://openforcefield.atlassian.net/wiki/spaces/MEET/pages/1254948961
https://openforcefield.atlassian.net/wiki/spaces/MEET/pages/1604386856
Meeting notes:
API proposal resources:
Draft API and tests notebooks:
Scratch space for considering data structures that could support needed API
Implementations:
| API specced | Design + corner case tests | Prototyped | Finalized |
---|---|---|---|---|
Let a Topology have a single set of coordinates Just treat each molecule’s first conformer as its coords in the Topology | ||||
merge_molecules | ||||
Extract residue as mol | ||||