The :py~openff.evaluator.datasets.taproom.TaproomDataSet object offers an API for retrieving host-guest binding affinity measurements from the curated taproom repository.
Note
taproom may be installed by running conda install -c conda-forge taproom
This includes retrieving all of the data available:
from openff.evaluator.datasets.taproom import TaproomDataSet
taproom_set = TaproomDataSet()data measure for a single host molecule (e.g. alpha-cyclodextrin):
acd_taproom_set = TaproomDataSet(host_codes=["acd"])or data for a particular host and guest pair:
acd_taproom_set = TaproomDataSet(host_codes=["acd"], guest_codes=["bam"])All measurements in this data set have an associated :py~openff.evaluator.datasets.taproom.TaproomSource as their source provenance. This tracks both the original source of the measurement as well as the taproom identifier.
Note
Currently the data set object will assume a default set of buffer conditions (either no buffer, or a buffer of a salt with a specified ionic strength) rather than reading the buffer from the taproom measurement directory. This is consistent with previous applications of the data set.