Right now, the best approach is to use Andrew Dalke's chemfp.
- Noel
On Mon, 7 Jan 2019 at 15:12, John Hutchinson wrote:
> Hello all,
>
>
>
> I have a list of ~4000 SMILES codes. For each substance, I want to
> determine all the substances with Tanimoto similarity >70%. I generated a
>
Hello all,
I have a list of ~4000 SMILES codes. For each substance, I want to determine
all the substances with Tanimoto similarity >70%. I generated a fastsearch
index and have been using the "-at0.7" command, but I can only do 1 query
molecule at a time. Can someone recommend a simple way to
