dt_Handle pattern, molecule, pathset, container;
dt_Integer slen, pcount, acount, bocunt;
/* Read SMARTS in. */
pattern = dt_smartin(2, "Oa");
/* Optimized for matches on typical molecules. */
str = dt_smarts_opt(&slen, 2, "aO", 0);
printf("The optimized SMARTS expression is %.*s.\n", slen, str);
/* The aromatic oxygen pattern and hydroquinone have
matching paths. */
molecule = dt_smilin(12, "Oc1ccc(O)cc1");
pathset = dt_match(pattern, molecule, 0);
/* There are two oxygen-aromatic paths in hydroquinone. */
pcount = dt_count(pathset, TYP_PATH);
printf("There are %d oxygen-aromatic atom paths in hydroquinone.\n", pcount);
/* The oxygen-aromatic path contains 2 atoms and 1 bond. */
acount = dt_count(pathset, TYP_ATOM);
bcount = dt_count(pathset, TYP_BOND);
printf("The oxygen-aromatic path contains %d atoms and %d bond.\n",
/* The pathset refers to the molecule as its base. */
if (dt_base(pathset) == molecule)
printf("You can access the molecule through the pathset.\n");
container = dt_stream(pathset, TYP_PATH);
The optimized SMARTS expression is Oa.
There are 2 oxygen-aromatic atom paths in hydroquinone.
The oxygen-aromatic path contains 2 atoms and 1 bond.
You can access the molecule through the pathset.