chemaxon.calculations.polarizability

class PolarizabilityResult:

PolarizabilityResult

Attributes

molecular_polarizability : float The calculated molecular value atomic_polarizability : dict Atomic polarizability values by atom indexes

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

polarizability : 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

polarizability : float