chemaxon.calculations.polarizability

class PolarizabilityResult:

PolarizabilityResult

PolarizabilityResult(result: chemaxon.calculations.polarizability._CPolarizabilityResult)
molecular_polarizability: float

The calculated molecular value

atomic_polarizability: dict

Atomic polarizability values by atom indexes

def atomic_polarizability( mol: chemaxon.molecule.Molecule, pH: float = -1) -> PolarizabilityResult:

Atomic Polarizability calculation.

Polarizability is the relative tendency of an electron cloud (a charge distribution) of a molecule to be distorted by an external electric field. The more stable an ionized (charged) site is the more polarizable its vicinity is. Atomic polarizability is altered by partial charges of atoms. The polarizability function is able to calculate the atomic and molecular polarizability values.

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

Parameters
  • mol: Molecule - Input molecule
  • pH: float - Calculates polarizability value at this pH
Returns

PolarizabilityResult

def polarizability(mol: chemaxon.molecule.Molecule, pH: float = -1) -> float:

Polarizability calculation.

Polarizability is the relative tendency of an electron cloud (a charge distribution) of a molecule to be distorted by an external electric field. The more stable an ionized (charged) site is the more polarizable its vicinity is. Atomic polarizability is altered by partial charges of atoms. The polarizability function is able to calculate the atomic and molecular polarizability values.

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

Parameters
  • mol: Molecule - Input molecule
  • pH: float - Calculates polarizability value at this pH
Returns

float - polarizability