> On Jan 7, 2019, at 14:10, Noel O'Boyle wrote:
>
> Can you clarify the requirement for bumping the version? That is, which of
> the following is the invariant:
> 1. Any molecule represented in any format changes must create the same
> fingerprint
> 2. Any SMILES string must create the same fin
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
> fastsear
