TaproomDataSet object offers an API for retrieving host-guest binding affinity measurements from the
curated taproom repository.
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
TaproomSource as their source provenance. This tracks both
the original source of the measurement as well as the taproom identifier.
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.