get_lobster_site_feat

get_lobster_site_feat#

mlproject.data.featurizer.get_lobster_site_feat(path_to_lobster_calc, site_index)[source]#

Get featurized dataframe using path provided containing LOBSTER calc files.

Uses LobsterPy featurizer implementations.

Parameters:

  • path_to_lobster_calc (str) – Path to directory containing LOBSTER calcs output files

  • site_index (int) – site index of structure

Returns:

A pandas DataFrame with site features extracted from LOBSTER calculation files

Return type:

DataFrame

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