Hi Ram,
On Mon, Sep 13, 2010 at 2:18 AM, ramgopal mettu
<[email protected]> wrote:
> Hi Greg,
> Just a quick question, I'm not sure if I should have sent this to
> the mailing list, but here goes.
Yes, this kind of question should be on the mailing list. I'm adding
it to the CC's.
> I wanted to use the fingerprinting
> functionality as discussed in Section 5.1 of the Intro document. When
> I tried out the code given in the document, I get slightly different
> results, as shown below. Is this normal?
>
>>>> from rdkit import DataStructs
>>>> from rdkit.Chem.Fingerprints import FingerprintMols
>>>> ms = [Chem.MolFromSmiles('CCOC'), Chem.MolFromSmiles('CCO'), >>> from
>>>> rdkit import Chem
>>>> ms = [Chem.MolFromSmiles('CCOC'), Chem.MolFromSmiles('CCO'),
>>>> Chem.MolFromSmiles('COC')]
>>>> fps = [FingerprintMols.FingerprintMol(x) for x in ms]
>>>> DataStructs.FingerprintSimilarity(fps[0], fps[1])
> 0.61111111111111116
>>>> DataStructs.FingerprintSimilarity(fps[0], fps[2])
> 0.44444444444444442
>>>> DataStructs.FingerprintSimilarity(fps[1], fps[2])
> 0.26666666666666666
Good eye! :-)
This is happening because you're using a build of the code from svn,
not a release. I have a script that I run to make sure the
documentation is up-to-date and correct, but I tend to only run it
when I'm preparing a release. So in between releases there can be some
drift between the docs and the code; you just encountered some of that
drift: there have been changes made to the fingerprinter.
Best Regards,
-greg
------------------------------------------------------------------------------
Start uncovering the many advantages of virtual appliances
and start using them to simplify application deployment and
accelerate your shift to cloud computing
http://p.sf.net/sfu/novell-sfdev2dev
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
