Re: [Open Babel] Does a identical molecule has the same fingerprint when generating fingerprint FP2 from two dataset ?

[kwang <kw...@al...>]

Dear Noel,

It's really kind of you to explain that which clears a big doubt of me.

Regards,
Kai Wang


在 2015-06-14 00:59:10，"Noel O'Boyle" <bao...@gm...> 写道：

>Yes - there is a hash function that does exactly that. You'd have to
>look at the code to find the details though.
>
>On 13 June 2015 at 00:59, kwang <kw...@al...> wrote:
>> Dear Noel,
>>
>> Thank you for your confirm on my question.
>>
>> Just for curiosity, may I ask is there some special hash function which guarantees the same fragment be mapped to the same bit position in the fingerprint in OpenBabel ?
>>
>> Thank you in advanced !
>>
>> Regards,
>> Kai Wang
>>
>> 在 2015-06-12 19:58:59，"Noel O'Boyle" <bao...@gm...> 写道：
>>
>>>Same molecule gives same fingerprint. Look at the output of -xs for
>>>just that molecule (see "obabel -Hfpt" for details) and it may become
>>>clear.
>>>
>>>- Noel
>>>
>>>On 11 June 2015 at 10:20,  <kw...@al...> wrote:
>>>>
>>>> Dear all,
>>>>
>>>> I want to ask a question about the path-based fingerprint FP2 in OpenBabel.
>>>>
>>>> Provided that I have two structure datasets (e.g. DATASET-1 and DATASET-2),
>>>> the two datasets have one common structure (e.g. molecule A) but the others
>>>> are different. I create fingerprint FP2 on the two datasets respectively
>>>> (e.g. named FP-SET-1 and FP-SET-2, respectively). What I want to ask is
>>>> does the molecule A has the same fingerprint in FP-SET-1 and FP-SET-2 ?
>>>>
>>>> It seems the molecule A do have the same fingerprint in FP-SET-1 and
>>>> FP-SET-2.
>>>> But why ?
>>>>
>>>> According to the document, FP2 enumerates all the possible path in the
>>>> structure dataset up to 7 atoms. So I think the enumerated paths (the amount
>>>> and the order of enumerated paths) in the two datasets are different, and
>>>> thus after the mapping with hash function the fingerprint of molecule A
>>>> should
>>>> be different in FP-SET-1 and FP-SET-2.
>>>>
>>>> Does my understanding above is right ?
>>>> Or, is there some special methods which gaurantees the paths enumerated
>>>>  in molecule A are mapped to the constant position in the fingerprint when
>>>> generating fingerprint from the two dataset ?
>>>>
>>>> Thank you for your time to reading this email !
>>>> Any information is appreciated.
>>>>
>>>> Kai Wang
>>>>
>>>>
>>>>
>>>>
>>>>
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>>
>>
>>