3 ms·

More the focus on open libraries. I am not aware of anything of significant size, but I have not been in the space for a while.

• slashdave 2y ago
  There are attempts. https://open-reaction-database.org https://open-reaction-database.org
  • adastra22 2y ago
    Is there any open-source structure-based search?
    • slashdave 2y ago
      Sure. RDKit supports SMARTS. https://www.rdkit.org/docs/source/rdkit.Chem.rdchem.html#rdkit.Chem.rdchem.Mol.GetSubstructMatch https://www.rdkit.org/docs/source/rdkit.Chem.rdchem.html#rdk...
      • adastra22 2y ago
        Interesting. Is there a chemical database you can plug this into?
        • slashdave 2y ago
          Use any database you wish. They all use standard formats, which RDKit understands.