Re: OpenBabel OBLogP for Perl

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Re: OpenBabel OBLogP for Perl

Geoffrey Hutchison-3
Dear Andrei,

My apologies for not replying sooner -- you're much more likely to get a fast response on Open Babel issues if you e-mail through the mailing list.

The reason there isn't a direct "OBLogP" solution is because all descriptors have changed. The code would be something like this in C++.

OBDescriptor* pDescr = OBDescriptor::FindType("logP");

So in Perl, you'd use:
my $logP = Chemistry::OpenBabel::OBDescriptor::FindType("logP");

Hope that helps,
-Geoff

On Oct 28, 2009, at 7:10 PM, Andrei Kutateladze wrote:

> Hi Geoff,
>  
> I wanted to inquire with you about one OpenBabel issue which I found in a mailing list thread (dated 2007) and which you apparently was able to resolve at that time:
>  
> http://sourceforge.net/mailarchive/forum.php?thread_name=EFA5A18B-2840-45F2-B877-ED0645E7D9BC%40geoffhutchison.net&forum_name=openbabel-scripting
>  
> I need to calculate logP within the Perl script.  It appears that openbabel version 2.2.3 still does not have OBLogP implemented for Perl scripting, so I am wondering if you could generate a version 2.2.3’ which does have OBLogP for Perl (or advise how it can be done).  I have some Perl experience, but no C++ skills – hence the predicament.
>  
> With best regards,
>  
> Andrei Kutateladze
>  
>  
>  
>  
>  
>  
> ________________________________________
> Andrei Kutateladze
> John Evans Professor
>  
> Department of Chemistry and Biochemistry
> University of Denver
> FW Olin Hall 202
> 2190 E. Iliff Ave
> Denver, CO 80208
> 303-871-2995
> FAX 303-871-2254 (chem)
>  
>  
>  
>  

---
Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: [hidden email]
web: http://hutchison.chem.pitt.edu/


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