•One of the
advantages of the Daylight approach to fingerprinting
is that you do not need represent all of the molecule.
–The algorithm
sets bits for substructures
•Substructures
in the molecule can be fingerprinted exclusively
e.g.
–Fragments
only
–Rings only
–No aliphatic
carbon chains
•These can be
generated via the demo
code provided and compared in
similarity searches in DayCart™ or in merlin as an exercise.
–cat myfile.tdt | addfp –FRAGMENT –RINGS
–NO_C_CHAINS –MINBITS 2048
–