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tautomer & protomer display [message #793]

Mon, 02 March 2020 01:02

sbembenek18
Messages: 63
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!

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		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

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