OBDescriptor classes are designed to give a single output, a string or,
as for logp, a double. But if you wanted an easy and dirty method to see
the atom values (suitable only for personal use), you could (this is
untested) derive a new class from OBGroupContrib (AtOBGroupContrib) and
insert into its Predict() function some calls to cout that output atom
data. Declare a global instance:
AtOBGroupContrib theatlogP("atlogP","logp.txt","logP with atom output");
atlogP would appear in the list of descriptors (obabel -L descriptors)
and you would use it like
obabel mymol.xxx -otxt --append atlogP
Your custom output would be followed by the molecule title and the logP
value for the molecule.
Chris
On 23/06/2011 13:14, francois wrote:
> 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
[email protected]
https://lists.sourceforge.net/lists/listinfo/openbabel-scripting
