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logP calculation of SRU groups
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TRAN-MINH

Joined: 13 Oct 2005
Posts: 230

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Link to postPosted: Mon May 17, 2010 1:15 pmPost subject: logP calculation of SRU groups Reply with quote

Dear support,

 

cxcalc doesn't return  the logP calculation of SRU groups : see molfile 

the warning is :   Calculation result is not defined for molecules with SRU S-groups.

Is it normal and how could I do it?




 Filename: AA86.mol    Filesize: 5.4 KB    Downloaded: 75 Time(s)
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Zsolt
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Joined: 11 Jan 2006
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Link to postPosted: Mon May 17, 2010 1:59 pmPost subject: Reply with quote

It is normal, for structures containing SRU sgroups logP cannot be calculated. SRU sgroups represent repeating units, so exact molecule with exact logP cannot be assigned to such structures.

Zsolt

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