Setting a Neutral Ionization State

This following example shows how to set a single dominant ionization state of a molecule at pH 7.4.

Command Line Interface

A description of the command line interface is shown as follows:

prompt> java NeutralIonization <mol-infile> <mol-outfile>

Code

Download code

NeutralIonization.java

See also

• OESetNeutralpHModel function