Thanks Greg and Dave,
That's sorted it.
Best,
Nick
Nicholas Firth, Ph.D. Student
Institute of Cancer Research
15 Cotswold Road
Belmont
Surrey
SM2 5NG
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On 31 Aug 2012, at 04:15, Greg Landrum
<[email protected]<mailto:[email protected]>> wrote:
Dear Nick,
On Thu, Aug 30, 2012 at 3:08 PM, Nicholas Firth
<[email protected]<mailto:[email protected]>> wrote:
Hi RDKiters,
I've been calculating the Tanimoto similarity of sparse in vectors using C++
and I can't seem to work out whether or not this is the binary Tanimoto index
or the Integer version. I've managed to track the answer to the calcVectParams
function in the SparseIntVect.h file in the source, but I get a bit lost in
that function.
If you are working with a SparseIntVect, then it is using the integer
version of the tanimoto index.
The function calcVectParams tries to be reasonably efficient, which
ends up making it a bit tricky to wade through. The logic that is used
is the following:
v1Sum = sum(abs(v1[i]))
v2Sum = sum(abs(v2[i]))
andSum = sum(abs(min(vi[i],v2[i])))
Does that help?
-greg
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