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How to add the considertautomerization in logD calculation
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DAHUI

Joined: 30 Nov 2007
Posts: 3

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Link to postPosted: Tue Jun 28, 2011 3:46 pmPost subject: How to add the considertautomerization in logD calculation Reply with quote

I want to use the option "consider tautomerization" for logD calculation.  I used "--considertautomerization" in cxcalc for batch calculation, but it did not work.  In malvin Sketch it works for single compound.  

Jozsef
ChemAxon personnel
Joined: 25 May 2004
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Link to postPosted: Fri Jul 01, 2011 3:35 pmPost subject: Reply with quote

Hi,

Yes ,you are right. There is any problem with the "considertautomerization" option in batch mode.

We investigate what can be done and fix it. 

Jozsi

Daniel
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Joined: 22 Jan 2012
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Link to postPosted: Mon Jan 18, 2016 1:57 pmPost subject: Reply with quote

Hi, 

Sorry for re-opening this issue, but it was fixed long ago. The tautomerization during cxcalc logD calculations works correctly. 

Daniel

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