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>";
}
