chemaxon.calculations.pka

class PkaType(enum.IntEnum):
  • ACIDIC
  • BASIC
ACIDIC = <PkaType.ACIDIC: 0>
BASIC = <PkaType.BASIC: 1>
class PkaValue:

PkaValue

Attributes

atom_index: int Index of the atom type: PkaType Pka type value: float Pka value

PkaValue( atom_index: int, type: PkaType, value: float)
atom_index
type
value
class PkaResult:

PkaResult

Attributes

acidic_values : PkaValue[] The calculated acidic pka values basic_values : PkaValue[] The calculated basic pka values min_acidic : PkaValue The most acidic pka value max_basic : PkaValue The most basic pka value structure : Molecule The input structure extended by pka values as atomic properties.

PkaResult(result: chemaxon.calculations.pka._CPkaResult)
pka_values
structure
def acidic_values(self):
def basic_values(self):
def min_acidic(self):
def max_basic(self):
def pka(mol: chemaxon.molecule.Molecule) -> PkaResult:

pKa calculation.

Most molecules contain some specific functional groups likely to lose or gain proton(s) under specific circumstances. Each equilibrium between the protonated and deprotonated forms of the molecule can be described with a constant value called p K a. The pka function calculates the pKa values of the molecule based on its partial charge distribution.

Link: https://docs.chemaxon.com/display/docs/calculators_pka-plugin.md

Parameters

mol : Molecule Input molecule

Returns

pka : PkaResult