#!/usr/local2/bin/python2.3
import os, string
from openeye.oechem import *

rxn = 7
ifs = oemolistream()
ifs.open('ORG_BRENDA_MOL_FILES_PREP/a4_brenda_031306.ism')
ofs_1 = oemolostream()
ofs_1.open('bb'+str(rxn)+'.1_ln.ism')

mol_hyd = OEGraphMol()
OEParseSmiles(mol_hyd, "[OH]")
# Reaction 7: OH-H nucleophilic attack at x-c=n (x is not C) endocyclic or chain member) (Imine) (rxn6 - AROMATIC - wrong annot. in Kegg)
# nothing protonated - will create doubles with rxn 4
#
#          NH
#          ||
#          c       #aromatisch in KEGG-sdf
#         /  \
#

libgen1 = OELibraryGen("[a:4][c:1](=[N:2])[a&!#6:3].[O:100][H:99]>>[*:4][C:1]([N:2][H:99])([O-:100])[A:3]")

libgen1.SetExplicitHydrogens(True)
libgen1.SetValenceCorrection(False)

for mol in ifs.GetOEMols():
    libgen1.AddStartingMaterial(mol, 0)
    libgen1.AddStartingMaterial(mol_hyd, 1)
    mol.Clear()
    mol_hyd.Clear()

title_list = []
rxn_n = 1
while rxn_n < rxn:
    try:
        old_title_file = open('bb'+str(rxn_n)+'_ln.ism','r')
        for title in old_title_file.readlines():
            title_list.append(string.split(title)[1])
        old_title_file.close()
    except IOError:
        print 'bb'+str(rxn_n)+'_ln.ism not existent\n'
    try:
        old_title_file = open('bb'+str(rxn_n)+'_lp.ism','r')
        for title in old_title_file.readlines():
            title_list.append(string.split(title)[1])
        old_title_file.close()
    except IOError:
        print 'bb'+str(rxn_n)+'_lp.ism not existent\n'
    rxn_n+=1

for products in libgen1.GetProducts():
    num = 1
    prot = 0
    title = products.GetTitle()+str(num)+'p'+str(prot)
    while title in title_list:
        num+=1
        title = products.GetTitle()+str(num)+'p'+str(prot)
    title_list.append(title)
    products.SetTitle(title)
    OEWriteMolecule(ofs_1, products)

ofs_1.close()
ifs.close()