Thanks for your reply. I have tried du derive a new class from OBGroupContib,
but that doesn't work. I have probably missed something. I wonder if it would
not be better to derive a new class from OBDescriptor including a new predict
function to get individual atomic value.
Best regards
François
----- Original Message -----
From: Chris Morley-3 [via Open Babel]
To: francois
Sent: Wednesday, June 22, 2011 12:25 PM
Subject: Re: Get individual atomic LogP values
On 21/06/2011 20:27, francois wrote:
> I'm a new user of OpenBabel and I'm looking for any function in the
> OBDescriptor C++ class to get the individual atomic logP values.
> Thanks for your valuable help.
I think that is not available. You could look in groupcontrib.cpp, and
.h to see how the calculation is done. The data, SMARTS patterns with
attached values, are in data/logp.txt .
Chris
------------------------------------------------------------------------------
Simplify data backup and recovery for your virtual environment with vRanger.
Installation's a snap, and flexible recovery options mean your data is safe,
secure and there when you need it. Data protection magic?
Nope - It's vRanger. Get your free trial download today.
http://p.sf.net/sfu/quest-sfdev2dev
_______________________________________________
OpenBabel-scripting mailing list
[hidden email]
https://lists.sourceforge.net/lists/listinfo/openbabel-scripting
------------------------------------------------------------------------------
If you reply to this email, your message will be added to the discussion
below:
http://forums.openbabel.org/Get-individual-atomic-LogP-values-tp3615046p3616619.html
To unsubscribe from Get individual atomic LogP values, click here.
--
View this message in context:
http://forums.openbabel.org/Get-individual-atomic-LogP-values-tp3615046p3619645.html
Sent from the openbabel-scripting mailing list archive at Nabble.com.
------------------------------------------------------------------------------
Simplify data backup and recovery for your virtual environment with vRanger.
Installation's a snap, and flexible recovery options mean your data is safe,
secure and there when you need it. Data protection magic?
Nope - It's vRanger. Get your free trial download today.
http://p.sf.net/sfu/quest-sfdev2dev
_______________________________________________
OpenBabel-scripting mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/openbabel-scripting
