openmolecules.org Forum: Functionality

Home » DataWarrior » Functionality » Generate tautomers

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

Re: Generate tautomers [message #1758 is a reply to message #1757]

Thu, 27 October 2022 12:00

nbehrnd
Messages: 224
Registered: June 2019

Senior Member

Christophe,

maybe the answer is «not yet», yet there are multiple programs/services available to generate them. Though his focus was the description of tautomers, one presentation by Marc Niclaus of NIH mentioned their tautomerizer to consider 80+ rules

https://cactus.nci.nih.gov/tautomerizer/

requesting SMILES strings as input as an example.

Regards,

Norwid

Attachment: 2022-04-12_Nicklaus_OpenInChIDays_2022-04-05_Tautomerism__inchidays2022 -- inchi presentations.pdf
(Size: 1.43MB, Downloaded 220 times)

Report message to a moderator

[Message index]

		Generate tautomers By: Christophe on Thu, 27 October 2022 11:25
		Re: Generate tautomers By: nbehrnd on Thu, 27 October 2022 12:00
		Re: Generate tautomers By: Christophe on Thu, 27 October 2022 15:54

Previous Topic:	bar graph Murcko Skeleton and count
Next Topic:	Nasty functions

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Fri Nov 22 06:32:53 CET 2024

Total time taken to generate the page: 0.03852 seconds