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LogP of hydrogen atoms
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Jeremy

Joined: 14 Jan 2015
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Link to postPosted: Tue Nov 24, 2015 8:54 amPost subject: LogP of hydrogen atoms Reply with quote

I used cxcalc to calculate logP.But from the result,incremental logP on H atoms was not included.Is it possible to add hydrogen by using the command - cxcalc?

Daniel
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Joined: 22 Jan 2012
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Link to postPosted: Tue Nov 24, 2015 2:48 pmPost subject: Reply with quote

Hi, 

The increments that you showed in your example are the sum of the H and non-H atomic increments. So in the case of ethanol, the increment 0.44 of the CH3 group is the sum of the increments of the C and the 3 H atoms. However, you can't get the individual increments of the Hs back currently.

Can I ask why would that be important for you?

Thank you,

Daniel

Jeremy

Joined: 14 Jan 2015
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Link to postPosted: Wed Nov 25, 2015 2:57 amPost subject: Increments of every individual atom in the molecule Reply with quote

Thank you for your reply.I'd like to caculate the SIRMS descriptors on the basis of the increments of every atom in ethanol.Can you tell me how can I get the individual increment by using the command - cxcalc?

Daniel
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Link to postPosted: Wed Nov 25, 2015 11:05 amPost subject: Reply with quote

Hi, 

Atomic increment of logP values are only calculated for non-H atoms. The logP increments of the H atoms are added to the increments of the non-H atoms they are attached to.

Daniel

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