kimmdy_hydrolysis.minisasa

minisasa

Inspired by SASAAnalysis: https://github.com/pegerto/mdakit_sasa

to get multiple SASA’s (for different atoms) in one go and not have to rebuild the strucuture every time.

Classes

Name Description
MiniSasa A class to calculate SASA for a given MDAnalysis Universe.

MiniSasa

minisasa.MiniSasa(
    u,
    mda_selection='not resname SOL and not resname CL and not resname NA',
)

A class to calculate SASA for a given MDAnalysis Universe. This class allows for the calculation of SASA for multiple atoms in a single structure without the need to rebuild the structure each time. It uses the FreeSASA library for the calculations.

Methods

Name Description
update_structure FreeSasa structure accepts PDBS if not available requires to reconstruct the structure using addAtom
update_structure
minisasa.MiniSasa.update_structure()

FreeSasa structure accepts PDBS if not available requires to reconstruct the structure using addAtom

Functions

Name Description
get_baseline_sasa Calculate the SASA of a C in the peptide bond of a capped GLY-GLY didpeptide

get_baseline_sasa

minisasa.get_baseline_sasa()

Calculate the SASA of a C in the peptide bond of a capped GLY-GLY didpeptide

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