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

rxn = 5
ifs = oemolistream()
ifs.open('a_kegg_filter_1.sdf')
ofs_3 = oemolostream()
ofs_3.open('b_react_ti_'+str(rxn)+'_not_filtered_ln.sdf')
ofs_3.SetFormat(OEFormat_SDF)

mol_wat = OEGraphMol()
OEParseSmiles(mol_wat, "[OH]")
# Reaction 5 (s. 3): OH-H nucleophilic attack at N-C=X (X(not CvO) endocyclic or chain member) (amidine, guanidine) (AROMATIC)
# leaving group (amine) neutral (haette fuer a:3 auch gleich n:3 schreiben koennen
libgen = OELibraryGen("[a:4][c:1]([N:2])[a&!#8&!#6&!#16:3].[O:100][H:99]>>[*:4][C:1]([N:2])([O-:100])[A:3][H:99]")

for mol in ifs.GetOEMols():
    libgen.AddStartingMaterial(mol, 0)
    libgen.AddStartingMaterial(mol_wat, 1)
    mol.Clear()
    mol_wat.Clear()

title_list = []
rxn_n = 1
while rxn_n < rxn:
  try:
    old_title_file = open('b_react_ti_'+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:
    pass
  try:
    old_title_file = open('b_react_ti_'+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:
    pass
  rxn_n+=1

for products in libgen.GetProducts():
    num = 1
    title = products.GetTitle()+str(num)
    while title in title_list:
        num+=1
        title = products.GetTitle()+str(num)
    title_list.append(title)
    products.SetTitle(title)
    OEWriteMolecule(ofs_3, products)

ofs_3.close()
ifs.close()