Propka
flat.propka
Module for computing pKa values of ionizable groups using PROPKA.
Installation
You can easily install PROPKA with:
pip install propka
- flat.propka.propka(selection='all', state=0, filename=None, vis=1, optargs=[], *, quiet=0, _self=cmd)
- DESCRIPTION
Predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based on the 3D structure using PROPKA.
- USAGE
propka [ selection [, state [, file [, vis [, optargs ]]]]]
- ARGUMENTS
- selectionstr, optional
Atom selection.
- stateint, default = 0
Object state (0 for all states).
- filenamestr, optional
Save PROPKA output to file.
- visbool, default = True
Visualize residue pKa values.
- optargsList[str], optional
Optional arguments to be passed to PROPKA.
- RETURNS
- : propka.MolecularContainer
Propka model for selection.
- REFERENCE