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Generate tautomers [message #1757] Thu, 27 October 2022 11:25 Go to next message
Christophe is currently offline  Christophe
Messages: 34
Registered: January 2022
Member
Hello everyone,

Is there a way to generate tautomers from either 2- or 3D structures with DW and to pool them (as for conformers) into the same target row ?

Thanks
Christophe

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Re: Generate tautomers [message #1758 is a reply to message #1757] Thu, 27 October 2022 12:00 Go to previous messageGo to next message
nbehrnd is currently offline  nbehrnd
Messages: 234
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

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Re: Generate tautomers [message #1759 is a reply to message #1758] Thu, 27 October 2022 15:54 Go to previous message
Christophe is currently offline  Christophe
Messages: 34
Registered: January 2022
Member
Hi Norwid,

Thanks for your answer and the link.
I also found that the MarvinSketch suite was able to generate tautomers from structures in a friendly way.

Regards

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