Toolkit Tutorial: Overview

  dt_Handle transform, container, molecule1, moleculeX;

  

  /* Read SMIRKS in. */
  transform = dt_smirkin(25, "[O:1][H:2]>>[O-:1].[H+:2]");


  /* Put molecules in the sequence. */
  
container = dt_alloc_seq();
  
molecule1 = dt_smilin(1, "O");
  
dt_append(container, molecule1);
  
moleculeX = dt_smilin(12, "Oc1ccc(O)cc1");
  
dt_append(container, moleculeX);