openmolecules.org

 
Home » DataWarrior » Cheminformatics » TFA salts
TFA salts [message #949] Sun, 14 June 2020 04:17 Go to previous message
guyklx is currently offline  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
 
Read Message
Read Message
Read Message
Previous Topic: p value in box plots
Next Topic: Lipinski's rule
Goto Forum:
  


Current Time: Wed Oct 30 20:59:51 CET 2024

Total time taken to generate the page: 0.00689 seconds