chemaxon.calculations.charge

class ChargeResult:

ChargeResult

Attributes

formal_charge : int The calculated charge value formal_charge_by_atoms : dict Formal charge values by atom indexes total_charge_by_atoms : dict Total charge values by atom indexes

ChargeResult(result: chemaxon.calculations.charge._CChargeResult)
formal_charge
formal_charge_by_atoms
total_charge_by_atoms
def charge_by_atoms( mol: chemaxon.molecule.Molecule) -> ChargeResult:

Partial charge calculation.

The partial charge distribution determines many physico-chemical properties of a molecule, such as ionization constants, reactivity and pharmacophore pattern. The charge function is able to compute the partial charge value of each atom. Total charge is calculated from sigma and pi charge components.

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

Parameters

mol : Molecule Input molecule

Returns

charge : ChargeResult

def charge(mol: chemaxon.molecule.Molecule) -> int:

Charge calculation.

The partial charge distribution determines many physico-chemical properties of a molecule, such as ionization constants, reactivity and pharmacophore pattern. The charge function is able to compute the partial charge value of each atom. Total charge is calculated from sigma and pi charge components.

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

Parameters

mol : Molecule Input molecule

Returns

formal_charge : int