autofragment.chemistry.ph

pH-dependent charge calculation utilities.

This module provides Henderson-Hasselbalch equation implementations for calculating ionization states at various pH values.

Functions

calculate_isoelectric_point(residues[, ...])	Calculate the isoelectric point (pI) of a protein.
get_c_terminus_charge(ph[, pka])	Get C-terminus charge at a given pH.
get_ionization_fraction(ph, pka[, is_basic])	Get the ionization fraction for a group.
get_n_terminus_charge(ph[, pka])	Get N-terminus charge at a given pH.
get_sidechain_charge(residue, ph)	Get side chain charge for an amino acid at a given pH.
henderson_hasselbalch_acidic(ph, pka)	Calculate charge contribution for an acidic group.
henderson_hasselbalch_basic(ph, pka)	Calculate charge contribution for a basic group.
validate_ph(ph)	Validate pH value is in acceptable range.