On Thu, Sep 15, 2011 at 12:33 PM, Fredrik Wallner <fred...@wallner.nu>wrote:
> Hi again,
> (I realized i forgot to cc the list in my last reply)
> 15 sep 2011 kl. 12:29 skrev Martin Guetlein:
>
> On Thu, Sep 15, 2011 at 12:21 PM, Fredrik Wallner <fred...@wallner.nu>wrote:
>
>> Hi,
>>
>> Since the fp2 fingerprint is a path-based hashed fingerprint, there is no
>> such list.
>>
>
> But the bit at positon <i> is always the same fragent, right? So it would
> it general be possible to create such a list?
>
> Martin
>
>
> No it's not. The same fragment is always mapping to the same position, but
> multiple fragments can map to the same bit, that's what happens with a
> hashed fingerprint
>
> /Fredrik
>
I see, but multiple fragments mapping at the same bit would be fine as well,
as smarts strings allows the logical or. This means the list is still
possible, isnt it?
My problem with the -xs command is, that I would have to do the conversion
dynamically, that would be quite inefficient...
Martin
>
>
>
>
>> The -xs option (note that it's not -s) is your best alternative. You can
>> then convert these lines into a smart string with string substitutions if
>> you would like, but it really comes down to what you need them for.
>>
>> Kind regards,
>> Fredrik
>>
>> 15 sep 2011 kl. 12:01 skrev Martin Guetlein:
>>
>> Hi,
>>
>> I would like to have the corresponding fragment for each bit of the fp2
>> fingerprint.
>> Using the -s param (as described by Noel here:
>> http://forums.openbabel.org/Need-help-in-calculationg-tanimoto-coefficient-td3233604.html)
>> is not very practical for what I want to do, I would prefer a list of 1024
>> smarts strings.
>> Is this available somewhere?
>>
>> Cheers,
>> Martin
>>
>> --
>> Dipl-Inf. Martin Gütlein
>> Phone:
>> +49 (0)761 203 7633 (office)
>> +49 (0)177 623 9499 (mobile)
>> Email:
>> guetl...@informatik.uni-freiburg.de
>> ------------------------------------------------------------------------------
>> Doing More with Less: The Next Generation Virtual Desktop
>> What are the key obstacles that have prevented many mid-market businesses
>> from deploying virtual desktops? How do next-generation virtual desktops
>> provide companies an easier-to-deploy, easier-to-manage and more
>> affordable
>> virtual desktop
>> model.http://www.accelacomm.com/jaw/sfnl/114/51426474/_______________________________________________
>> OpenBabel-discuss mailing list
>> OpenBabel-discuss@lists.sourceforge.net
>> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
>>
>>
>>
>
>
> --
> Dipl-Inf. Martin Gütlein
> Phone:
> +49 (0)761 203 7633 (office)
> +49 (0)177 623 9499 (mobile)
> Email:
> guetl...@informatik.uni-freiburg.de
>
>
>
--
Dipl-Inf. Martin Gütlein
Phone:
+49 (0)761 203 7633 (office)
+49 (0)177 623 9499 (mobile)
Email:
guetl...@informatik.uni-freiburg.de
------------------------------------------------------------------------------
BlackBerry® DevCon Americas, Oct. 18-20, San Francisco, CA
http://p.sf.net/sfu/rim-devcon-copy2
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
