On Thu, Aug 27, 2015 at 3:00 AM, Jing Lu <ajin...@gmail.com> wrote:
>
> So, I wonder is there any way to convert fingerprint to a numpy vector?
>
Indeed there is:
In [11]: from rdkit import Chem
In [12]: from rdkit import DataStructs
In [13]: import numpy
In [14]: m =Chem.MolFromSmiles('C1CCC1')
In [15]: fp = Chem.RDKFingerprint(m)
In [16]: fpa = numpy.zeros((len(fp),),numpy.double)
In [17]: DataStructs.ConvertToNumpyArray(fp,fpa)
Best,
-greg
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