openmolecules.org Forum: Cheminformatics

Search
Help
Members
Register
Login
Home

Home » DataWarrior » Cheminformatics » TPSA (DW vs RDKit values differ)

Show: Today's Messages :: Polls :: Message Navigator

Re: TPSA [message #1028 is a reply to message #1025]

Tue, 04 August 2020 11:24

thomas
Messages: 745
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.

Report message to a moderator

[Message index]

		TPSA By: sansun on Mon, 03 August 2020 13:13
		Re: TPSA By: thomas on Tue, 04 August 2020 11:24
		Re: TPSA By: sansun on Tue, 04 August 2020 12:20
		Re: TPSA By: thomas on Mon, 17 August 2020 14:01

Previous Topic:	Basic Nitrogen
Next Topic:	Non-aromatic Het Rings

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Wed Apr 08 18:03:21 CEST 2026

Total time taken to generate the page: 0.00579 seconds