Jan 13 2021
To enumerate formal charge states.
About the Method
For basic charges the logic is following:
For example if you have two centers with pKa within the range then four states will be generated ( [0,0] [+1,0] [0,+1] [+1,+1] )
For acids it is similar.
The method for pKa prediction is unpublished/proprietary. It is a machine learning (PLS) model based on contributions of various molecular graph fragments to atomic pKa, trained on a carefully curated set of experimental pKa values.
|Copyright© 1989-2020, Molsoft,LLC - All Rights Reserved.|
This document contains proprietary and confidential information of
The content of this document may not be disclosed to third parties, copied or duplicated in any form,
in whole or in part, without the prior written permission from Molsoft, LLC.