openmolecules.org

 
Home » DataWarrior » Cheminformatics » TPSA (DW vs RDKit values differ)
Re: TPSA [message #1028 is a reply to message #1025] Tue, 04 August 2020 11:24 Go to previous messageGo to previous message
thomas is currently offline  thomas
Messages: 729
Registered: June 2014
Senior Member
One reason may be that DataWarrior considers the largest fragment only by removing counter ions, water molecules and other small fragments from the main ingredient before the calculation.
 
Read Message
Read Message
Read Message
Read Message
Previous Topic: Basic Nitrogen
Next Topic: Non-aromatic Het Rings
Goto Forum:
  


Current Time: Wed Apr 09 03:21:04 CEST 2025

Total time taken to generate the page: 0.03877 seconds