chemaxon.calculations.major_microspecies

def major_microspecies( mol: chemaxon.molecule.Molecule, pH: float = 7.4, take_major_tautomeric_form: bool = False, keep_explicit_hydrogens: bool = False) -> chemaxon.molecule.Molecule:

Major Microspecies calculation.

The Major Microspecies determines the major (de)protonated form of the molecule at a specified pH.

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

Parameters
  • mol: Molecule - Input molecule
  • pH: float - Calculates major microspecies at this pH
  • take_major_tautomeric_form: bool - If major tautomeric form should be taken
  • keep_explicit_hydrogens: bool - If explicit hydrogens should be kept on the result molecule
Returns

Molecule - Major microspecies molecule