User 73d6cebede
24-11-2015 07:54:38
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?
User 73d6cebede
24-11-2015 07:54:38
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?
ChemAxon d51151248d
24-11-2015 13:48:52
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
User 73d6cebede
25-11-2015 01:57:33
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?
ChemAxon d51151248d
25-11-2015 10:05:34
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