dt_Handle reaction, container;
dt_String csmi, asmi;
dt_Integer clen, alen;
/* Read SMILES in. */
reaction = dt_smilin(13, "O>>[OH-].[H+]");
/* Write canonical form. */
csmi = dt_cansmiles(&clen, reaction, 0);
/* Write abitrary form. */
asmi = dt_arbsmiles(&alen, reaction, 0);
printf("Canonical form is %.*s and arbitrary form is %.*s.\n",
clen, csmi, alen, asmi);
/* Stream the reaction. */
Canonical form is O>>[H+].[OH-] and arbitrary form is O>>[OH-].[H+]. |