This PR includes all the changes needed within openff-benchmark to accommodate reproduction of the Lim benchmark results. These changes should all allow for full compatibility with existing industry benchmarking protocols, such as the Season 1 protocol.
Changes included
The --nonstd-ids option disables the parsing of <group>-<molecule>-<conformer> in the optimization commands that do
this.
Todos
[ ] Add in --std-ids/--nonstd-ids options to all entrypoints to disable parsing and use SMILES for molecule labels instead.
Description
This PR includes all the changes needed within
openff-benchmarkto accommodate reproduction of the Lim benchmark results. These changes should all allow for full compatibility with existing industry benchmarking protocols, such as the Season 1 protocol.Changes included
--nonstd-idsoption disables the parsing of<group>-<molecule>-<conformer>in the optimization commands that do this.Todos
--std-ids/--nonstd-idsoptions to all entrypoints to disable parsing and use SMILES for molecule labels instead.Questions
Status