Daylight Worksheet - Explore reaction capabilities of contrib programs.

We'll revisit several of the contrib programs. We'll see if they handle reactions as written, and make modifications if necessary for those which don't work correctly.

Showparts ($DY_ROOT/contrib/c/smiles)

1. Build showparts and run it. Try entering reactions. What is the behavior? Does the correctly identify the parts within different reaction molecules?

2. Modify showparts.c. Include in the output the role of each atom (use dt_getrole()). Compile and test.

Smarts_filter ($DY_ROOT/contrib/c/smarts)

1. Build smarts_filter and run it. Give a molecule SMARTS (eg. "CCC") and see the results when entering both molecule and reaction SMILES.

       $ smarts_filter "CCC"
       C1CCCCC1
       C1CCCCC1
       CO
       C1CCCCC1>>CCCO
       C1CCCCC1>>CCCO
   
       $ smarts_filter "CCC>>CCO"
       C1CCCCC1
       CO
       C1CCCCC1>>CCCO
       C1CCCCC1>>CCCO
       

2. Add code to identify the number of matches found (use dt_count(pathset, TYP_PATH)). For reaction queries, identify where the matches occur (eg. in the reactant, product, agent, or combination thereof).

Widget examples ($DY_ROOT/contrib/c/widgets)

1. Modify one or more of the depict_usage_[1-6] series of programs. Change several SMILES in the SMILES array to be reactions. Build and test.

2. Modify smarts_usage.c. Change SMILES in the SMILES array to be reactions. Include examples which match the SMARTS pattern in both the reactant and product. Build and test.