[chemfp] infinite similarity measures

[Andrew Dalke]

On Feb 10, 2010, at 10:04 AM, Andrew Dalke wrote:

> What value should Tanimoto(fp1, fp2) return when fp1 and fp2 have no bits set?

> 

> In that case: c / (a+b+c) = 0/(0+0+0) = 0/0 .

> 

> I've defined it in my code as 0.


I've been talking with people at CUP (the OpenEye conference) and elsewhere, and the consensus seems to be to use 1.0.

So I'll do that.

				Andrew
				dalke at dalkescientific.com