openmolecules.org Forum: Cheminformatics

Home » DataWarrior » Cheminformatics » TFA salts

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

TFA salts [message #949]

Sun, 14 June 2020 04:17

guyklx
Messages: 1
Registered: June 2020
Location: Australia

Junior Member

Hi,
When copying SMILES codes for a TFA salt from ChemDraw to DW, it appears like so:
index.php?t=getfile&id=209&private=0

Without the charges.

In terms of calculating chemical properties in DW (logP, PSA) for salts, should the structure be edited manually in DW to look like this?:
index.php?t=getfile&id=210&private=0

How exactly should I account for ion pairing in DW?

Thanks for your help,
Guy

Attachment: fromChemDraw.PNG
(Size: 4.96KB, Downloaded 983 times)
Attachment: editedDW.PNG
(Size: 5.11KB, Downloaded 1071 times)

Report message to a moderator

[Message index]

		TFA salts By: guyklx on Sun, 14 June 2020 04:17
		Re: TFA salts By: thomas on Mon, 15 June 2020 22:07
		Re: TFA salts By: nbehrnd on Mon, 15 June 2020 22:50

Previous Topic:	p value in box plots
Next Topic:	Lipinski's rule

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Mon Jul 07 03:48:10 CEST 2025

Total time taken to generate the page: 0.06078 seconds