[Rdkit-discuss] Custom fingerprinting using the RDKit Cartridge

[Ken <ke...@po...>]

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