Major Microspecies Plugin

    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.

    images/download/attachments/1806656/majorms.png

    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 this option is enabled, the major tautomer form of the iput molecule is used to calculate the microspecies.

    images/download/attachments/1806656/major-microspecies_panel.png

    Fig. 2 Major Microspecies Options window