Path based fingerprint

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Path based fingerprint

Liu, Pu [PRDUS]

Dear All,

 

Is there any reference for the generation of type 2 (path-based) fingerprint in OpenBabel? Could you please tell me the proper way of citing OpenBabel?

 

Thanks a lot!

 

-Pu


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Re: Path based fingerprint

Chris Morley-3
On 02/08/2010 18:49, Liu, Pu [PRDUS] wrote:
> Dear All,
>
> Is there any reference for the generation of type 2 (path-based)
> fingerprint in OpenBabel? Could you please tell me the proper way of
> citing OpenBabel?

Sorry for the late reply.

There is no reference or documentation for FP2 fingerprint other than
what is in the code. It is similar in principle to the Daylight
fingerprint, indexes fragments up to 7 atoms, excluding some single
atom fragments, and whether they are rings. It is sensitive to the
bond aromaticity and order, but only the atomic number of atoms. It is
hashed into 1021 bits but is output at 1024 bits.

There are some older conference presentations but the best reference
currently is http://sourceforge.net/projects/openbabel/

Chris

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