dt_Handle molecule, container;
dt_String csmi, asmi;
dt_Integer clen, alen;
/* Read SMILES in. */
molecule = dt_smilin(10, "[OH-].[H+]");
/* Write canonical form. */
csmi = dt_cansmiles(&clen, molecule, 0);
/* Write abitrary form. */
asmi = dt_arbsmiles(&alen, molecule, 0);
printf("Canonical form is %.*s and arbitrary form is %.*s.\n",
clen, csmi, alen, asmi);
container = dt_stream(molecule, TYP_ATOM);
Canonical form is [H+].[OH-] and arbitrary form is [OH-].[H+]. |