mol2sph

最经典的分子对结软件

#!/usr/bin/nawk -f
{
# assign initial variable values


# determine the number of atoms in mol2 file

if ($1 == "@<TRIPOS>MOLECULE") 
   { 
   print "DOCK 3.5 receptor_spheres";
   print "hydrophobe";
   print "acceptor";
   print "donor";
   check = 1;
   next;
   } 

# keep skipping until number of centres variable located - two lines
# after @<TRIPOS>MOLECULE

if (check < 2)
   {
   if (check == 1)
      {
      check = 2;
      next;
      }
   else 
      {
      next;
      }
   }

#print header cluster info into sphere file using number of centres data

if (check < 3)
   {
   print "cluster     1   number of centres in file  =   " $1; 
   check = 3;
   next;
   }

# determine start position of atom data

if (check < 4) 
   if ($1 == "@<TRIPOS>ATOM")
   {
      check = 4;
      next;
   } 
   else
   { 
      next;
   }

 
# for each atom, determine criticality based on charge variable ($9),
# critical number = truncated value of charge. color defined by the atom
# type - termineat when substructure data reached 

if ($1 == "@<TRIPOS>SUBSTRUCTURE")
   {
   exit;
   }
else
   {
   if ($6 == "S.3") {color = 1}
   else if ($6 == "O.3") {color = 2}
   else if ($6 == "N.3") {color = 3};

   printf("%5d%10.3f%10.3f%10.3f%13s%2d%3d\n",$1,$3,$4,$5,nullstring, \
   $9,color) 
   }
}