Daylight Worksheet - Becoming SMART(er)! --WITH HINTS (ANSWERS)!

SMARTS (SMILES Arbitrary Target Specification)

1. Write SMARTS for the descriptions given below.
   • Aliphatic carbon attached to Oxygen with any bond

     C~O 
     

   • Non-ring atoms

     [R0]
     

   • acylic-bonds

     *@0*
     

   • Any carbon attached to any halogen

     [c,C][F,Cl,Br,I]
     

   • H-bond donor

     [O,N;!H0;R0]
     

   • H-Bond acceptor

     O=[C,N]
     

   • H-bond acceptor two aromatic atoms away from an H-bond donor

     O=[C,N]-aa-[O,N;!H0;R0]
     

   • Any aliphatic atom single-bonded to any carbon which isn't a trifluromethyl carbon

     A-[c,C;!$(C(F)(F)F)]
     

   Some helps:

   SMARTS atomic primitives
   SMARTS bond primitives
   SMARTS boolean operators
   

2. Generate and view a postscript file which contains the structures from the dataset "day1.smi" with atoms in a ring system highlighted.
   • List prado options

     prado -options

   • prado -PRINT_LINEWIDTH EXTRAWIDE -PRINT_SMARTS '[R1]' day1.smi | pageview