openmolecules.org Forum: Functionality » tautomer & protomer display

Home » DataWarrior » Functionality » tautomer & protomer display

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

tautomer & protomer display [message #793]

Mon, 02 March 2020 01:02

sbembenek18
Messages: 62
Registered: April 2019

Member

I notice that sometimes DW will display a given tautomer/protomer different than what was written to the SDF file.

For example, I have the canonical smiles:

Nc1nc([O-])c2[nH]c[nH+]c2n1

which DW will display as:

Nc(nc1O)nc2c1[nH]cn2

I seem to be able to prevent this by adding explicit Hs when writing the SDF. I'd just like to have a clearer picture of what it is doing.

thanks!

Report message to a moderator

[Message index]

		tautomer & protomer display By: sbembenek18 on Mon, 02 March 2020 01:02
		Re: tautomer & protomer display By: thomas on Mon, 02 March 2020 18:34

Previous Topic:	Postgresql connection
Next Topic:	Hyperlinks

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Tue Aug 19 00:05:00 CEST 2025

Total time taken to generate the page: 0.05805 seconds