chemaxon.calculations.isoelectric_point

@dataclass(frozen=True)
class ChargeResult:

Charge distribution result object

ChargeResult(charge: float, ph: float)
charge: float

The charge of the molecule at a specific pH value.

ph: float

The pH value at which the charge is calculated.

@dataclass(frozen=True)
class IsoelectricPointResult:

Isoelectric point calculator result object

IsoelectricPointResult( isoelectric_point: float, charge_distributions: list[ChargeResult])
isoelectric_point: float

The isoelectric point of the molecule

charge_distributions: list[ChargeResult]

The charge distribution of the molecule at different pH values.

def isoelectric_point( mol: chemaxon.molecule.Molecule, ph_range: chemaxon.calculations.ph_range.PhRange = PhRange(lower_bound=0, upper_bound=14.0, step=0.5), consider_tautomerization: bool = False) -> IsoelectricPointResult:

Calculate the isoelectric point of a molecule.

Additional details: https://docs.chemaxon.com/latest/calculators_isoelectric-point-pi-calculation.html

Parameters
  • mol: Molecule - The molecule for which the isoelectric point will be calculated.
  • ph_range: PhRange - pH values on which the charge distribution will be calculated.
  • consider_tautomerization: bool - Whether to consider tautomerization during the calculation.
Returns

IsoelectricPointResult - The result object containing the isoelectric point and charge distributions. If the provided pH range does not include the isoelectric point, Nan is returned as the isoelectric point.