Toolkit Tutorial: Advanced Programming

#include "dt_smiles.h"
#include "dt_finger.h"

int main () {
  dt_Handle molecule1 , molecule2 , fingerprint1 , fingerprint2 ;
  dt_Real similarity ;

  /* Read SMILES in. */
  molecule1 = dt_smilin ( 1 , "O" );
  molecule2 = dt_smilin ( 12 , "Oc1ccc(O)cc1" );

  /* Create FINGERPRINTs. */
  fingerprint1 = dt_fp_generatefp ( molecule1 , 0 , 7 , 2048 );
  fingerprint2 = dt_fp_generatefp ( molecule2 , 0 , 7 , 2048 );

  /* Evaluate similarity. */
  similarity = dt_fp_tanimoto ( fingerprint1 , fingerprint2 );
  printf ( "Tanimoto: %.2f\n" , similarity );
  similarity = dt_fp_tversky ( fingerprint1 , fingerprint2 , 0.5 , 0.5 );
  printf ( "Tversky: %.2f\n" , similarity );
  similarity = dt_fp_euclid ( fingerprint1 , fingerprint2 );
  printf ( "Euclid: %.2f\n" , similarity );

  return 0 ;
}