if (strlen($chkresult) < 2) { echo "no response from checkmol (maybe a server configuration problem?)\n</body></html>\n"; exit; } $cr = explode("\n", $chkresult); $molfgb = trim($cr[0]); $fgbarr = explode(";", $molfgb); // cut off the n1bits value $molfgb = $fgbarr[0]; $molhfp = trim($cr[1]); $hfparr = explode(";", $molhfp); // cut off the n1bits value $molhfp = $hfparr[0]; //echo "molhfp: $molhfp\n"; $molhfpsum = add_molfp($molhfpsum, $molhfp); $molfgbsum = add_molfp($molfgbsum, $molfgb); } // end for ($i = 0; $i < $npmol; $i++) ... //echo "added moldfp: $moldfpsum\n"; //echo "added molhfp: $molhfpsum\n"; // insert combined reaction fingerprints for product(s) $qstr = "INSERT INTO {$rxncfptable} VALUES ({$rxn_id},'P',{$moldfpsum},{$molhfpsum},0)"; //echo "adding combined fingerprints for no. $next_rxn_id to table $rxncfptable.... "; $result = mysql_query($qstr); $err = 0; $err = mysql_errno(); if ($err != 0) { echo "<br />Action failed (#4g/{$err}: " . mysql_error() . ")<br />\n"; $errorcount++; } #else { echo "done"; }
} $moldfpsum = add_molfp($moldfpsum, $moldfp); // create the hash-based fingerprints if ($use_cmmmsrv == 'y') { $molhfp = filterthroughcmmm($safemol, "#### checkmol:H"); } else { if ($ostype == 1) { $molhfp = filterthroughcmd($safemol, "{$CHECKMOL} -H - "); } if ($ostype == 2) { $molhfp = filterthroughcmd2($safemol, "{$CHECKMOL} -H - "); } } $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>"; }