Oh, sorry.
I think, I found my mistake
FP1 and FP2 should be the count fomr ALL 1's in the FP and not the whole FP
length.
On 9 January 2016 at 05:46, A neuman <[email protected]> wrote:
> Hello everyone,
>
> i want to calculate the tanimoto similarity from a bitstring of 1's und
> 0's.
>
>
> Im getting deffierent resulst for example:
>
>
> for the RDKIT tanimoto I'm reading:
> fingerprint= GenMACCSKeys(molec[0])
>
>
> for the "own" tanimoto function im reading the key like:
> fingerprint= GenMACCSKeys(molec[0])*.ToBitString() * so, a
> ToBitString is added on the line
>
> If im comparing them im using:
>
> RDKIT function:
>
> DataStructs.TanimotoSimilarity(FP1,FP2)
>
> "own"n function :
>
> for i in range(len(FP1)):
> if FP1[i]==1.0 and FP2[i]==1.0:
> c+=1
>
> print float(c)/(len(FP1) + len(FP2) - c)
>
> So I'm just count al 1 Bits at the same position und FP1 und FP 2 to get
> the c
> and then im calculating: c / (a+b-c)
>
>
> and I#m Getting these values:
>
> 0.00602409638554 From "own" function
> 2 # counts of c
> 0.0333333333333 from RDKit
>
> Somebody knows what I'm doing wrong?
>
> best,
>
> alex
>
>
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