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
major_microspecies : Molecule
Major microspecies molecule