#!/usr/bin/env python

from nanotechsoftware.base import *
from nanotechsoftware.chemistry import *
from nanotechsoftware.chemistry.framework import *
from nanotechsoftware.chemistry.core import *
from nanotechsoftware.chemistry.io import *
from nanotechsoftware.chemistry.processor import *
from nanotechsoftware.chemistry.matchprocessor import *

import os



molref = fromSmiles("CCO")
AssignIndexProcessor()(molref)
processor = MCSProcessor(molref)


for mol in createSDFStreamIterator(os.environ['EXAMPLESPATH'] + 
                                os.sep + 'pharmaceuticals.sdf'):
    print 'Description :', mol.getDescription()
    AssignIndexProcessor()(mol)
    pair = processor(mol)
    print "Atoms ",
    for a in ComponentIteratorFactory.create(Atom, pair.first()):
        print a.getIndex(),
    print
    print "Atoms ",
    for a in ComponentIteratorFactory.create(Atom, pair.second()):
        print a.getIndex(),
        print