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Tautomeric forms
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kai_h

Joined: 03 Mar 2005
Posts: 4

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Link to postPosted: Wed May 03, 2006 10:15 amPost subject: Tautomeric forms Reply with quote

The TautomerizationPlugin has the purpose to generate different tautomeric forms. The function setTakeDominantTautomers(true) seems to have the intention to narrow the scope a bit, but does not result in a single structure, as I understand it.

Does this mean that the remaining tautomeric forms are too similar in energy?

What can be done to generate the correct tautomer for getting the correct pKa values?
Jozsi
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Joined: 25 May 2004
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Link to postPosted: Wed May 03, 2006 12:53 pmPost subject: Reply with quote

Dear kai_h,


It means that the activation energy between two tautomeric forms is relatively low and spontaneous tautomerization can occure in water without help of any catalizator.



We are developing a pKa calculator which will consider tautomerization.
It will be available soon.

Jozsi
Jozsi
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Joined: 25 May 2004
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Link to postPosted: Wed May 03, 2006 1:35 pmPost subject: Reply with quote

Dear kai_h,


One more supplement :


If you choose the canonical tautomer generation option then only one tautomer structure is generated.


We are working on the refinement of this option.


Jozsi
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