schrodinger.application.bioluminate.tap_analysis module

schrodinger.application.bioluminate.tap_analysis.get_protein_descriptors(sts: Iterator[Structure], ph: float = 7.0, scheme_name: str = 'IMGT') → DataFrame

Calculate all the descriptors for a given set of structures.

Parameters:

• sts – An iterator of structure objects representing the proteins to be analyzed.

• ph – The pH value to be used in the descriptor calculations.

• scheme_name – The CDR scheme to be used for the descriptor calculations.

Returns:

A DataFrame containing the calculated descriptors for the protein.

schrodinger.application.bioluminate.tap_analysis.get_fv_charge_symmetry(vh_fv_formal_charge: Series, vl_fv_formal_charge: Series) → Series

Get the FV Charge Symmetry descriptor to the protein descriptors DataFrame.

schrodinger.application.bioluminate.tap_analysis.get_tap_descriptors(protein_descriptors: DataFrame) → DataFrame

Calculate the TAP descriptors from the protein descriptors.

Parameters:

protein_descriptors – A DataFrame containing pre-calculated protein descriptors.

Returns:

A DataFrame containing the TAP descriptors.