schrodinger.application.bioluminate.pose_filtering.hdx_calc module¶

Provides a function for computing the residue-resolved deuteration uptake from a HDX CSV file.

Based in part on the methods described here:

T. R. Keppel and D. D. Weis. "Mapping Residual Structure in Intrinsically
    Disordered Proteins at Residue Resolution using Millisecond
    Hydrogen/Deuterium Exchange and Residue Averaging". _J. Am. Soc. Mass
    Spectrom._ (2015). 26:547--554. DOI: 10.1007/s13361-014-1033-6

class schrodinger.application.bioluminate.pose_filtering.hdx_calc.AnalysisColumns(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)¶

Bases: enum.StrEnum

Column names that are used to calculate the weighted mean percent uptake of each residue in the protein.

FRAG_ID = 'FragId'¶

RES_NUM = 'ResNum'¶

RES_CODE = 'ResCode'¶

WEIGHT = 'Weight'¶

schrodinger.application.bioluminate.pose_filtering.hdx_calc.calc_residue_uptake(df: pandas.core.frame.DataFrame) → pandas.core.series.Series¶

schrodinger.application.bioluminate.pose_filtering.hdx_calc.calc_delta_residue_uptake(df_bound: pandas.core.frame.DataFrame, df_unbound: pandas.core.frame.DataFrame) → dict[str, float]¶