#!/bin/perl
#####################################################################
# Global Constants
#####################################################################
require "flush.pl";
# setup minimal Daylight environment
$ENV{DY_ROOT} = "/daylight/v451mug";
$ENV{DY_LICENSEDATA} = "/daylight/v451mug/dy_license.dat";
$StartupDir = `pwd`; chop $StartupDir;
$BinDir = "$StartupDir/bin";
$TPLDir = "$StartupDir/tpl";
$TmpDir = "$StartupDir/tmp/$$";
$TmpFile = "$TmpDir/Temp";
# Cleanup old temporary files
`find $StartupDir/tmp -mtime +1 -type d -print | xargs -l1 rm -rf`;
require "$BinDir/password.pl";
&ReadParse();
$ENV{PATH} = $ENV{PATH} . ":$BinDir";
umask 0000;
mkdir($TmpDir,0777);
chdir($TmpDir);
$SIG{'HUP'} = 'CleanUp';
$SIG{'INT'} = 'CleanUp';
$SIG{'QUIT'} = 'CleanUp';
$SIG{'ABRT'} = 'CleanUp';
$SIG{'KILL'} = 'CleanUp';
$SIG{'BUS'} = 'CleanUp';
$SIG{'SEGV'} = 'CleanUp';
$SIG{'PIPE'} = 'CleanUp';
$SIG{'ALRM'} = 'CleanUp';
$SIG{'TERM'} = 'CleanUp';
#-----------------------------------------------------------------
# Main Program
#-----------------------------------------------------------------
$path = $ENV{'PATH_INFO'};
$smiles = $in{'SMILES'};
$sim_limit = 50;
if ($in{'sim_limit'} >= 0) { $sim_limit = $in{'sim_limit'}; }
$smiles =~ s/\s//g;
# Now, we create the actual results frame document.
open(RESULTS, ">$TmpFile.results.html");
print RESULTS <<"end_tag";
Poor Man's Synthesis Planning - Search Results
end_tag
if ($smiles eq "")
{
print RESULTS <<"end_tag";
No SMILES
end_tag
close (RESULTS);
exit;
}
$proc_id = $$;
$result = "";
$lastdb = "";
$regno_links = "";
$regno_form = "";
$ndbs = 0;
if ($in{'ccr'} eq "ccr")
{
$dbs[$ndbs] = 'ccr';
$ndbs++;
}
if ($in{'chemsynth_demo'} eq "chemsynth_demo")
{
$dbs[$ndbs] = 'chemsynth_demo';
$ndbs++;
}
if ($in{'pcb'} eq "pcb")
{
$dbs[$ndbs] = 'pcb';
$ndbs++;
}
open(TARGET, ">$TmpFile.target.html");
print TARGET <<"end_tag";
Poor Man's Synthesis Planning - Search Results
end_tag
close(TARGET);
$found = 0;
$found_any = 0;
foreach $db (@dbs)
{
$xrefdb = $db . "_xref";
$sourcedb = $db;
$shared = $in{'shared'};
$command = "$BinDir/pmsp " .
"\'$smiles\' " .
"challenge $xrefdb pmsp pmsp " .
">$TmpFile.pmsp " .
"2>$TmpFile.pmsp.err";
`$command`;
open (PMSP_RESULT, "<$TmpFile.pmsp");
while ( )
{
chop;
if (&WriteTableRow("$sourcedb", $_))
{
$found = 1;
}
}
close (PMSP_RESULT);
if ($found)
{
print RESULTS " Database: $db
\n";
print RESULTS "\n";
&WriteEntries();
print RESULTS "
\n";
$found_any = 1;
$found = 0;
}
}
print RESULTS <<"end_tag";