I just learned how to search the archives, and I found this well-titled resource: rdkit.blogspot.com/2017/04/using-custom-fingerprint-in-postgresql.html, which may have all the answers I need. Apologies for the (hopefully) unnecessary post.
-Ken On Fri, Sep 1, 2023, at 12:03 PM, Ken wrote: > Hello, > > Is there a way to query a SQL database (through the cartridge) using a > fingerprinting method other than the ones listed below? > > rdkit.morgan_fp_size : the size (in bits) of morgan fingerprints > rdkit.featmorgan_fp_size : the size (in bits) of featmorgan fingerprints > rdkit.layered_fp_size : the size (in bits) of layered fingerprints > rdkit.rdkit_fp_size : the size (in bits) of RDKit fingerprints > rdkit.torsion_fp_size : the size (in bits) of topological torsion bit > vector fingerprints > rdkit.atompair_fp_size : the size (in bits) of atom pair bit vector > fingerprints > rdkit.avalon_fp_size : the size (in bits) of avalon fingerprints > > I am interested in using the "pattern" method right now > (rdkit.Chem.rdmolops.PatternFingerprint), but I would be interested in > learning about a general method for implementing custom fingerprints in > the RDKit cartridge. If such a thing is possible, I would also be > interested in using similarity scoring methods other than Tanimoto and > Dice at some point. > > Thanks in advance for your help. > -Ken _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
