openmolecules.org

 
Home » DataWarrior » Cheminformatics » TFA salts
Re: TFA salts [message #954 is a reply to message #953] Mon, 15 June 2020 22:50 Go to previous message
nbehrnd is currently offline  nbehrnd
Messages: 233
Registered: June 2019
Senior Member
Thus, DataWarrior's approach to neutralize charges yields to the same results as the --neutralize instruction added by Noel O'Boyle to openbabel (version 3.1.0, by 2020-05-05)?

Norwid

https://open-babel.readthedocs.io/en/latest/ReleaseNotes/ob3 10.html?highlight=neutralize#new-features-and-improvements
https://baoilleach.blogspot.com/2019/12/no-charge-simple-app roach-to.html

Report message to a moderator

[Message index]
 
Read Message
Read Message
Read Message
Previous Topic: p value in box plots
Next Topic: Lipinski's rule
Goto Forum:
  

[ Syndicate this forum (XML) ] [ RSS ] [ PDF ]

Current Time: Wed Jun 18 01:46:57 CEST 2025

Total time taken to generate the page: 0.05342 seconds
openmolecules.org