A function taking multiple sets of molecule labels from Parameterization of molecules #10 to generate coverage reports should go into openff.benchmark.parameterization. This will the produce a report giving the counts for each parameter in the forcefield, aggregated over the molecules provided.
Although possible to provide a report for each molecule, to mitigate privacy concerns on the molecules used, it is recommended to generate a single report for the whole dataset.
dotsdl
commented
2 years ago
A function taking multiple sets of molecule labels from Parameterization of molecules #10 to generate coverage reports should go into
openff.benchmark.parameterization. This will the produce a report giving the counts for each parameter in the forcefield, aggregated over the molecules provided.Although possible to provide a report for each molecule, to mitigate privacy concerns on the molecules used, it is recommended to generate a single report for the whole dataset.