lobsterpy.featurize.batch

lobsterpy.featurize.batch#

This module defines wrapper classes to quickly obtain similarity matrix of input fingerprint objects.

Classes

BatchCoxxFingerprint

BatchFeaturizer to generate COHP/COOP/COBI fingerprints and Tanimoto index similarity matrix.

BatchDosFeaturizer

BatchFeaturizer to generate Lobster DOS moment features and fingerprints.

BatchStructureGraphs

Batch Featurizer that generates structure graphs with lobster data.

BatchSummaryFeaturizer

Batch Featurizer sets that generates summary features from lobster data.