chemaxon.calculations.charge

class ChargeResult:

ChargeResult class for storing charge calculation results.

This class contains the results of charge calculations including formal charges and total charges for atoms in a molecule.

ChargeResult(result: chemaxon.calculations.charge._CChargeResult)
formal_charge

The calculated formal charge value

formal_charge_by_atoms

Formal charge values by atom indexes

total_charge_by_atoms

Total charge values by atom indexes

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

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

int - The formal charge