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

TPSA [message #1025]

Mon, 03 August 2020 13:13

sansun
Messages: 50
Registered: April 2019

Member

I found disagreement between TPSA values calculated from DW and RDKit although both seem to follow same methodology by Peter Ertl et al. in J. Med. Chem. 43, 3714-3717 (2000).

In some case the difference is quite large e.g. 87 vs 252

However, Spearman correlation is > 0.9 for my data set (N > 20000).

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 Mar 11 12:17:25 CET 2026

Total time taken to generate the page: 0.00549 seconds