What is the relationship between openbabel and rdkit? What is best fingerprint nowadays for the purpose of the method described in the paper that I mentioned? Thanks.
On Wed, Nov 6, 2019 at 3:49 PM Francois Berenger <mli...@ligand.eu> wrote: > On 06/11/2019 08:34, Peng Yu wrote: > > Hi, > > > > Relating protein pharmacology by ligand chemistry > > https://www.ncbi.nlm.nih.gov/pubmed/17287757 > > > > I see the above papers Tanimoto coefficient. I am not sure how to use > > open-babel python code to compute the similarity between two SMILES > > strings. Could anybody show me how to do it? Thanks. > > First, you need to choose a fingerprint, then encode all molecules into > that fingerprint. > Then, you can compute Tanimoto score for any pair of fingerprints. > > With rdkit: > > https://www.rdkit.org/docs/Cookbook.html > > Regards, > F. > -- Regards, Peng
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