This PR exposes the initial API for filtering the results collections introduced in #106. It allows collections to be filtered directly:
filtered_collection = basic_result_collection.filter(
# Exclude specific SMILES from the set, e.g. a training set.
SMILESFilter(smiles_to_exclude=[...]),
# Retain only records computed for molecules which match a set of
# SMARTS, e.g. a set of SMARTS associated with parameters. that will be trained.
SMARTSFilter(smarts_to_include=[...],
)
where each filter is sequentially applied or alternatively individual filters can be applied:
Description
This PR exposes the initial API for filtering the results collections introduced in #106. It allows collections to be filtered directly:
where each filter is sequentially applied or alternatively individual filters can be applied:
Provenance about the applied filters will be stored in a new result collection provenance field:
Status