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
