SQL Functions for Mesa Keys

The definitions of these functions are located in the mesa schema. These require a separate license available from Mesa Analytics and Computing.

Function SQL example
maccskeys164 Select maccskeys164('c1ccccc1COCN');

Update nci.structure set mfp = mesa.maccskeys164('c1ccccc1COCN');
maccskeys320 Select maccskeys320('c1ccccc1COCN');

Update nci.structure set mfp = mesa.maccskeys320('c1ccccc1COCN');
All the above functions are installed into a SCHEMA named gnova. They can be accessed as, for example gnova.maccskeys320. Or, you can set your search_path to include the SCHEMA gnova and access them by their unqualified names, for example maccskeys320.

maccskeys164(character varying Smiles) returns bit

This function returns a bitstring fingerprint for the structure represented by the input Smiles. It uses 164 of the 166 fragment keys published by MDL and a corresponding bit number to set. The "missing" two bits represent fragments which are not expected to occur in organic structures, e.g. Lanthanide elements. More information about this function is available from Mesa.

maccskeys320(character varying Smiles) returns bit

This function returns a bitstring fingerprint for the structure represented by the input Smiles. It uses 320 fragment keys published by MDL and a corresponding bit number to set. More information about this function is available from Mesa.

The bit strings returned by these functions are suitable for use with the tanimoto and related similarity functions. They might also be used for clustering methods. More information about this is available from Mesa.