On 2012-12-10 10:47, Chris Morley wrote:
> On 09/12/2012 21:03, David van der Spoel wrote:
>> Thanks, I now use this which works:
>>
>> if (conv.SetOutFormat("fpt"))
>> {
>> conv.AddOption("f", OpenBabel::OBConversion::OUTOPTIONS,
>> "FP4");
>> conv.AddOption("s");
>> conv.Convert();
>> cout << conv.WriteString(mol,false);
>> }
>>
>> however, it gives me output that is not very nice for e.g.
>> N,N-dimethylaniline
>>
>> >
>> Amine Tertiary_mixed_amine Aromatic C_ONS_bond
>> Rotatable_bond
>>
>> It would be nicer to get this in a more ordered manner, like a vector of
>> strings. Also, the first three terms make sense to me but the last two
>> seem not very useful. Any more tips?
>
> Maybe you want a smaller set of patterns, with more informative
> descriptions. You can easily do this by defining your own fingerprint
> type, as Noel mentioned previously, and it requires no recompilation.
> Look in data/plugindefines.txt where the MACCS fingerprint is defined in
> this way.
Thanks, it looks like SMARTS_InteLigand.txt is the file being used
rather than MACCS.txt, at least both files contain lists of smart
strings but the former also includes the interpretation in terms of a
string, and the latter just uses numbers to identify the smarts.
>
> The function tokenize() in include/openbabel/tokenst.h will convert the
> output to a vector of strings.
>
Thanks.
> Chris
>
> ------------------------------------------------------------------------------
> LogMeIn Rescue: Anywhere, Anytime Remote support for IT. Free Trial
> Remotely access PCs and mobile devices and provide instant support
> Improve your efficiency, and focus on delivering more value-add services
> Discover what IT Professionals Know. Rescue delivers
> http://p.sf.net/sfu/logmein_12329d2d
> _______________________________________________
> OpenBabel-discuss mailing list
> OpenBabel-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
>
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
------------------------------------------------------------------------------
LogMeIn Rescue: Anywhere, Anytime Remote support for IT. Free Trial
Remotely access PCs and mobile devices and provide instant support
Improve your efficiency, and focus on delivering more value-add services
Discover what IT Professionals Know. Rescue delivers
http://p.sf.net/sfu/logmein_12329d2d
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
