示例#1
0
 } else {
     if ($ostype == 1) {
         $molhfp = filterthroughcmd($safemol, "{$CHECKMOL} -H - ");
     }
     if ($ostype == 2) {
         $molhfp = filterthroughcmd2($safemol, "{$CHECKMOL} -H - ");
     }
 }
 $hfparr = explode(";", $molhfp);
 $molhfp = $hfparr[0];
 $qstr = "";
 $qstr .= mk_fpqstr("dfp", $moldfp);
 if (strlen($qstr) > 0) {
     $qstr .= " AND";
 }
 $qstr .= mk_fpqstr("hfp", $molhfp);
 if ($use_cmmmsrv == "y") {
     $bs = 50;
     // block size (number of structures per query SDF)
 } else {
     $bs = 10;
     // smaller block size (<128K) if we use shell calls
 }
 $maxbmem = 0;
 // for diagnostic purposes only
 $sqlbsmult = 10;
 // relates $bs to SQL block size (for LIMIT clause)
 $sqlbs = $bs * $sqlbsmult;
 $mmcmd = "{$MATCHMOL} {$options} -";
 $total_cand = 0;
 $offsetcount = 0;
示例#2
0
         $hfparr = explode(";", $molhfp);
         $molhfp = $hfparr[0];
         $molhfpsum = add_molfp($molhfpsum, $molhfp);
     }
     // end for ($i = 0; $i < $npmol; $i++) ...
     //echo "added moldfp: $moldfpsum\n";
     //echo "added molhfp: $molhfpsum\n";
     // insert combined reaction fingerprints for product(s)
     $qstr = "{$moldfpsum},{$molhfpsum}";
     $pqstr = "";
     // products
     $pqstr .= mk_fpqstr("dfp", $moldfpsum);
     if (strlen($pqstr) > 0) {
         $pqstr .= " AND ";
     }
     $pqstr .= mk_fpqstr("hfp", $molhfpsum);
     //echo "<br>moldfpsum: $moldfpsum<br>pqstr: $pqstr <br>";
 }
 $outer_qstr = "";
 $inner_qstr = "";
 //echo "<br>rqstr: $rqstr<br>pqstr: $pqstr<br>";
 if (strlen($rqstr) > 0 && strlen($pqstr) > 0) {
     $outer_qstr = "(role LIKE 'P') AND {$pqstr}";
     $inner_qstr = "(role LIKE 'R') AND {$rqstr}";
 } elseif (strlen($rqstr) > 0 && strlen($pqstr) == 0) {
     $outer_qstr = "(role LIKE 'R') AND {$rqstr}";
     $inner_qstr = "";
 } elseif (strlen($rqstr) == 0 && strlen($pqstr) > 0) {
     $outer_qstr = "(role LIKE 'P') AND {$pqstr}";
     $inner_qstr = "";
 } elseif (strlen($rqstr) == 0 && strlen($pqstr) == 0) {