Daylight Summer School 2001, June 5-7, Santa Fe, NM

Daylight Worksheet - Explore reaction capabilities of contrib programs. -- SHOW HINTS

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.c ($DY_ROOT/contrib/c/smiles)

  1. Build showparts and run it. Try entering reactions. What is the behavior? Does it 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.c ($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.
  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).

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