from frowns import MDL
from frowns import Smiles
from frowns import Smarts
from string import *
import sys

if __name__ == '__main__':
    "SMART Seacher"

    if len(sys.argv) !=3:
        print "Usage: smartsearcher xxx.sdf 'PATTERN' > result.txt"
        sys.exit(1)

    pattern = Smarts.compile(sys.argv[2])
    
    mdlfile = sys.argv[1]
    mol_info = MDL.sdin(open(mdlfile))

    count = 0
    while 1:
        try:
            mol, err, sdf_text = mol_info.next()
        except StopIteration:
            break
        match = pattern.match(mol,1)
        if match != None:
            count = count+1
            print "-"*50
            print mol.cansmiles()
            index = 1
            for path in match:
                print "match", index
                print "\tatoms", path.atoms
                print "\tbond", path.bonds
                index = index + 1

    print count, "Hit Compound"