Пример #1
0
Datum
bfp_dice_sml_op(PG_FUNCTION_ARGS) {
  MolBitmapFingerPrint    abfp,
    bbfp;
  double                  res;

  fcinfo->flinfo->fn_extra = SearchBitmapFPCache(
                                                 fcinfo->flinfo->fn_extra,
                                                 fcinfo->flinfo->fn_mcxt,
                                                 PG_GETARG_DATUM(0), 
                                                 NULL, &abfp, NULL);
  fcinfo->flinfo->fn_extra = SearchBitmapFPCache(
                                                 fcinfo->flinfo->fn_extra,
                                                 fcinfo->flinfo->fn_mcxt,
                                                 PG_GETARG_DATUM(1), 
                                                 NULL, &bbfp, NULL);

  res = calcBitmapDiceSml(abfp, bbfp); 
  PG_RETURN_BOOL( res >= getDiceLimit() );
}
Пример #2
0
bool
calcConsistency(bool isLeaf, uint16 strategy, 
                double nCommonUp, double nCommonDown,
		double nKey, double nQuery)
{
  bool res = false;

  /*
   * We don't wish to use RDKit's functions to compute similarity
   * for two reasons:
   *  - too expensive
   *  - on inner page it will give wrong result, because inner keys
   *    are not a real fingerprints, they are OR-ed all subsequent 
   *    fingerprints
   *
   *  For inner key we should compule maximum possible numerator and
   * minimum possible denominator to find an upper bound of similarity.
   *
   * nCommon and nKey could not become greater on child - so they are
   * an upper bound of number of common bits and number of set bit 
   * correspondingly. Lower bound of nKey is nCommon.
   */

  switch(strategy) {
  case RDKitTanimotoStrategy:
    /*
     * Nsame / (Na + Nb - Nsame)
     */
    if ( isLeaf ) {
      if ( nCommonUp / (nKey + nQuery - nCommonUp) >= getTanimotoLimit() ) {
          res = true;
      }
    }
    else {
      if ( nCommonUp / nQuery >= getTanimotoLimit() ) {
	res = true;
      }
    }
    break;
  case RDKitDiceStrategy:
    /*
     * 2 * Nsame / (Na + Nb)
     */

    if ( isLeaf ) {
      if ( 2.0 * nCommonUp / (nKey + nQuery) >= getDiceLimit() ) {
          res = true;
      }
    }
    else {
      if ( 2.0 * nCommonUp / (nCommonDown + nQuery) >= getDiceLimit() ) {
          res = true;
      }
    }
    break;
  default:
    elog(ERROR,"Unknown strategy: %d", strategy);
  }
  
  return res;
}