# Copyright (c) 2012, GlaxoSmithKline Research & Development Ltd.
# All rights reserved.
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# modification, are permitted provided that the following conditions are
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#       copyright notice, this list of conditions and the following
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#       with the distribution.
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#       nor the names of its contributors may be used to endorse or promote
#       products derived from this software without specific prior written
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# LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
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# Created by Jameed Hussain, September 2012
from __future__ import print_function
import sys
import re
from rdkit import Chem
from indexing import cansmirk

if __name__=='__main__':

    if (len(sys.argv) >= 2):
        print("Program that canonicalises an input SMIRKS so its in same format as MMP identification program.\n")
        print("USAGE: ./cansmirks.py <file_of_smirks\n")
        sys.exit(1)

    #read the STDIN
    for line in sys.stdin:

        line = line.rstrip()

        line_fields = re.split('\s|,',line)
        smirks = line_fields[0]
        
        if(len(line_fields) == 1):
            id=""
        else:
            id=line_fields[1]

        lhs,rhs = smirks.split(">>")

        l = Chem.MolFromSmiles( lhs )
        if(l == None):
            sys.stderr.write("Can't generate mol for: %s\n" % (lhs) )
            continue

        r = Chem.MolFromSmiles( rhs )
        if(r == None):
            sys.stderr.write("Can't generate mol for: %s\n" % (rhs) )
            continue

        clhs = Chem.MolToSmiles( l, isomericSmiles=True )
        crhs = Chem.MolToSmiles( r, isomericSmiles=True )

        #just need to take care of [*H:1]
        if(clhs == '[*H:1]'):
            clhs = '[*:1][H]'

        if(crhs == '[*H:1]'):
            crhs = '[*:1][H]'

        #print clhs
        #print crhs

        csmirk,context = cansmirk(clhs,crhs,"")

        print("%s %s" % (csmirk,id))
