Re: [Rdkit-discuss] Differences between postgres fingerprint generation functions

[Greg L. <gre...@gm...>]

On Saturday, February 18, 2012, JP wrote:

>
> Can someone explain the differences between the large number of different
> fingerprint generation methods available in:
> http://code.google.com/p/rdkit/wiki/DatabaseCartridgeReferenceDocumentation
>

Indeed I can. ;-)
I will do an explanation when I am back in Basel  on Tuesday. In the
mrantime there is an explanation of the various fingerprint types available
in the rdkit on the wiki and in the online documentation.

Which of these methods is equivalent to MACCS ?
>

None of them, that fingerprint is currently only available from Python.


>
> Something which looks quite fundamental is the use of an "sfp" as opposed
> to a "bfp", what is the difference between the two and what are the use
> cases for each?
>
>

The bfp is a standard bit-vector fingerprint, the ago is a count-vector
fingerprint (the s stands for sparse, which is a reference to how the
fingerprint is stored). I will add some explanation of that too.

-greg

> Many Thanks,
> -
> Jean-Paul Ebejer
> Early Stage Researcher
>