Daylight Summer School 1998, July 28-30, St. John's College, Santa Fe, NM
Daylight Worksheet - Explore reaction capabilities of contrib
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.
- Build showparts and run it. Try entering reactions. What is the
behavior? Does the correctly identify the parts within different
- Modify showparts.c. Include in the output the role of each atom
dt_getrole()). Compile and test.
- 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"
$ smarts_filter "CCC>>CCO"
- 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)
- 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.
- 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.
Daylight Chemical Information Systems Inc.