Setting a Reasonable Charge State

The following example shows how to use OEGetReasonableProtomer to set a favorable ionization state assuming pH=7.4.

Command Line Interface

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

prompt> python setreasonablechargestate.py <mol-infile> <mol-outfile>

Code

Download code

setreasonablechargestate.py

See also

• OEGetReasonableProtomer function