chemaxon.calculations.major_microspecies

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