rtvp-

4 ms·

1. 1.▲
   Improving exact and substructure matches for molecules in DuckDB(bodowd.github.io)

   1 points by rtvp- 2y ago|0 comments
2. 2.▲
   by rtvp- 2y ago

   I've been reading your post and looking at the 54 bit fingerprint you mentioned. I was wondering if you could help clear up any confusion on my end; I am not sure if I am implementing and applying it correctly. Regarding the 54 bit fi
3. 3.▲
   by rtvp- 2y ago

   I think I'm getting it now... If I'm going to put a prefix, I could use something that gets more elimination power out of those bytes than what I'm currently using. Do I have the right understanding? I hadn't even though
4. 4.▲
   by rtvp- 2y ago

   Following up: The average size of the binary molecule in chembl33 is 454.9 bytes
5. 5.▲
   by rtvp- 2y ago

   Thank you for the feedback dalke! Yes, I store those pre-computed values as a header in front of the standard RDKit binary molecule, not the SMILES string. I first convert the SMILES string to a RDKit molecule. Then I get those values (numb
6. 6.▲
   Faster exact match queries on molecules in DuckDB inspired by Umbra-style string(bodowd.github.io)

   2 points by rtvp- 2y ago|7 comments