We'll start reaction toolkit programming with
It should be familiar, and it illustrates one of the main ideas for reaction
dt_type()to determine whether a molecule or reaction was entered. Print out the result. Compile and test.
dt_count()to determine the number of molecules in the reaction and print out the result. Compile and test.
dt_stream()to get each molecule from the reaction, and print out each individual molecule canonical SMILES. Identify the role of each molecule in the reaction using
dt_getrole(). Compile and test.
Atoms and Bonds in reactions
cansmi.c, lets look at how atoms and bonds behave for reactions. Use the function
dt_count()to determine the number of atoms and bonds for each smiles (reaction or molecule) entered. Compile and test.
dt_stream()to get each molecule. Print out the number of atoms and bonds in each molecule. Keep a running total of atoms and bonds for each reaction and compare to the overall count of atoms and bonds for the reaction (from step #2). Compile and test.
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