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This manual gives you a walk-through on how to use the Major Microspecies Plugin:

 

Introduction

 

The Major Microspecies Plugin determines the major (de)protonated form of the molecule at a specified pH. The output of the plugin is the major microspecies displayed in 2D.
 

Fig. 1 Major Microspecies result window

Options

 

The plugin offers the following options to set in the Major Microspecies Options window:

  • at pH: sets the pH for the calculation 
  • Take major tautomeric form: if tautomeric forms are more likely to occur, the major one is used to calculate the microspecies.
     

Fig. 2 Major Microspecies Options window