Hi Max,
You're absolutely right. That is old code that I haven't looked at in quite
a while. It should really be deprecated.
The recommended way to generate fingerprints is to just call the
corresponding function in Chem (or AllChem) directly.
Is there any particular reason you were using the code in
rdkit.Chem.Fingerprints.FingerprintMols or did you just find it and
(correctly) assume that if it's there it should work?
Best,
-greg
On Tue, Jul 12, 2016 at 7:41 AM, Maksymilian Mrozowski <
[email protected]> wrote:
> Hi
>
> I was trying to use the FingerprintMol function with minSize optional
> parameter to set all my fingerprints to the same size, but it turned out
> that all the optional parameters stated earlier in the code need to be
> given as well, otherwise one gets the following error.
>
> Calling this function:
> >FingerprintMol(molecule, fingerprinter=Chem.RDKFingerprint, minSize=2048)
>
> Brings up this error:
>
> C:\Users\admin\Miniconda2\envs\praktyki3\lib\site-packages\rdkit\Chem\Fingerprints\FingerprintMols.pyc
> in FingerprintMol(mol, fingerprinter, **fpArgs) 69 fp =
> FoldFingerprintToTargetDensity(fp,**fpArgs) 70 else:---> 71 fp =
> fingerprinter(mol,fpArgs['minPath'],fpArgs['maxPath'], 72
> fpArgs['fpSize'],fpArgs['bitsPerHash'], 73
> fpArgs['useHs'],fpArgs['tgtDensity'],
> KeyError: 'minPath'
>
>
> The same happens when 'fingerprinter' argument is not provided. Other
> functions may also have this issue, FoldFingerprintToTargetDensity seems to
> be such a case.
>
> Cheers, Max
>
>
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