OpenFF Evaluator documentation

openff-evaluator

Taproom

The 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 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.