On Fri, Sep 16, 2011 at 8:33 AM, Nina Jeliazkova
<jeliazkova.n...@gmail.com>wrote:
>
>
> On 16 September 2011 09:29, Martin Guetlein <
> martin.guetl...@googlemail.com> wrote:
>
>>
>>
>> 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?
>>
>
> The list may turn to be almost infinite ... it's a hash function, one-way.
>
> Nina
>
Understand, all possible fragments of length 7 is quite a lot. I will try
the -xs.
Thanks,
Martin
>
>> 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
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>>>>
>>>
>>>
>>> --
>>> 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
>>
>>
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>
--
Dipl-Inf. Martin Gütlein
Phone:
+49 (0)761 203 7633 (office)
+49 (0)177 623 9499 (mobile)
Email:
guetl...@informatik.uni-freiburg.de
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