rasti_SarN_prieSO2NH2

#!/usr/bin/perl
#VR
#randa S-C-SO2NH2

use Chemistry::MacroMol;
use Chemistry::File::MDLMol;

if(!-d "S_ligandai") {
mkdir("S_ligandai", 0777);
}

while (@ARGV[$x]) {
$macromol = Chemistry::MacroMol->read("@ARGV[$x]");
print "\nTikrinamas ", @ARGV[$x], ": ";
rasti();
$x++;
}

sub rasti {

#surenkami visi S atomai
@all_atoms = $macromol->atoms;
$a = 0;
@S = ();
while (@all_atoms[$a]) {
push(@S, @all_atoms[$a]) if (@all_atoms[$a]->symbol eq 'S');
$a++;
}

#randami 6valenciu S atomu kaimynai
@Skaimynai = ();
$b = 0;
while (@S[$b]) {
push (@Skaimynai, @S[$b]->neighbors) if (@S[$b]->valence == 6);
$b++;
}
#print "Skaimynai ", @Skaimynai;

#isrenkami kaimynai C
@kaimynaiC = ();
$c = 0;
while (@Skaimynai[$c]) {
push(@kaimynaiC, @Skaimynai[$c]) if (@Skaimynai[$c]->symbol eq 'C');
$c++;
}
#print " kaimynaiC ", @kaimynaiC;

#randami ju kaimynai
@Ckaimynai = ();
$d = 0;
while (@kaimynaiC[$d]) {
     @Ckaimynai = @kaimynaiC[$d]->neighbors;
     @kaimynaiS = ();
     $e = 0;
     #randami kaimynai S
     while (@Ckaimynai[$e]) {
      push(@kaimynaiS, @Ckaimynai[$e]) if (@Ckaimynai[$e]->symbol eq 'S');
      $e++;
      }
     #print " kaimynaiS ", @kaimynaiS;
     if (@kaimynaiS == 2) {
     $out = @ARGV[$x];
     $macromol->write("S_ligandai/${out}");
     $macromol = ();
     print "OK!";
     last;
     }
  $d++;
  @Ckaimynai = ();
  }
#print " Nkaimynai ", @Nkaimynai;
print "\n";
}