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?
with python is pretty easy to do it, here is an example:
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)
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your business applications. It resolves application problems quickly and
reduces your MTTR. Get your free trial!
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