# Copyright (c) 2013, GlaxoSmithKline Research & Development Ltd.
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# Created by Jameed Hussain, May 2013
from __future__ import print_function
from rdkit import Chem
from rdkit.Chem.Fraggle import FraggleSim

if __name__ =='__main__':
    import sys,re
    if (len(sys.argv) >= 2):
        print("Program to run the first part of Fraggle. Program splits the molecule\nready for the search\n")
        print("USAGE: ./fraggle.py <file_of_smiles")
        print("Format of smiles file: SMILES ID (space or comma separated)")
        print("Output: whole mol smiles,ID,fraggle split smiles\n")
        sys.exit(1)

    #read the STDIN
    for line in sys.stdin:
        line = line.rstrip()
        smi,id_ = re.split('\s|,',line)
        #print smi,id_

        mol = Chem.MolFromSmiles(smi)

        if mol is None:
            sys.stderr.write("Can't generate mol for: %s\n" % (smi) )
            continue

        out_fragments = FraggleSim.generate_fraggle_fragmentation(mol)
        #print out the unique fragments
        for x in out_fragments:
            #cansmi
            temp = Chem.MolFromSmiles(x)

            print("%s,%s,%s" % (smi,id_,Chem.MolToSmiles(temp)))

