Toolkit Tutorial: Overview

  dt_Handle pattern, molecule, pathset, container;
  dt_Integer slen, pcount, acount, bocunt;
  dt_String str;

  /* 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",
      acount/pcount, bcount/pcount);

  /* The pathset refers to the molecule as its base. */
  if (dt_base(pathset) == molecule)
    printf("You can access the molecule through the pathset.\n");

  /* Stream the pathset. */
  container = dt_stream(pathset, TYP_PATH);


  /* The unique identifiers (uid) of the atoms and bond
     reflect their position in the input SMILES string. */

  
{
    
dt_Handle path1, pathX, container2, object;
    
dt_Integer uid;
    
int i, j;

    
i=0;
    
while (NULL_OB != (pathX = dt_next(container))) {
      
if (0 == i)
        
path1 = pathX;
      
i++;
      
j=0;
      
container2 = dt_stream(pathX, TYP_ANY);
      
while (NULL_OB != (object = dt_next(container2))) {
        
j++;
        
str = dt_typename(&slen, object);
        
uid = dt_uid(object);
        
printf("Path %d object %d is type %.*s with uid %d\n",
               
i, j, slen, str, uid+1);
      
}
    
}
  
}

  
/* A reset and next operation gives the first path again. */
  
dt_reset(container);
  
pathX = dt_next(container);
  
if (pathX == path1)
    
printf("Reset is like rewind.\n");

  
/* Each path refers to the molecule as its base. */
  
if (dt_base(pathX) == molecule)
    
printf("You can access the molecule through the path.\n");


(selected output)


Path 1 object 1 is type atom with uid 1

Path 1 object 2 is type bond with uid 1

Path 1 object 3 is type atom with uid 2

Path 2 object 1 is type atom with uid 6

Path 2 object 2 is type bond with uid 6

Path 2 object 3 is type atom with uid 5

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. Path 1 object 1 is type atom with uid 1 Path 1 object 2 is type bond with uid 1 Path 1 object 3 is type atom with uid 2 Path 2 object 1 is type atom with uid 6 Path 2 object 2 is type bond with uid 6 Path 2 object 3 is type atom with uid 5 Reset is like rewind. You can access the molecule through the path.