On 05/03/2016 12:07 AM, Leonardo Lazzaro wrote:
> On 2016-05-02 11:46, Francois Berenger wrote:
>> Hello,
>>
>> Using open babel, would it be possible to extract
>> a MACCS fingerprints as a string of 0s and 1s ?
>>
>> Thanks,
>> F.
>>
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>
> Hello,
>
> how are you using open babel?
From the command line usually.
> with python is pretty easy to do it, here is an example:
Thanks a lot for the example! I will test it and probably adapt it
to my needs.
> def fpt_to_binary(mol):
> # mol is an open babel molecule object
> fps=mol.calcfp(fptype='MACCS').bits
> temp=list('0' * 166)
> for item in fps:
> temp[item - 1]='1'
>
> bitstring=''.join(reversed(temp))
>
> return int(bitstring, 2)
>
--
Regards,
Francois.
"When in doubt, use more types"
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Applications Manager provides deep performance insights into multiple tiers of
your business applications. It resolves application problems quickly and
reduces your MTTR. Get your free trial!
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