#!/usr/bin/python
import os, string, sys
from openeye.oechem import *

try:
    ifs = oemolistream()
    ifs.open(sys.argv[1])
    ofs_1 = oemolostream()
    ofs_1.open('b4.1'+sys.argv[1][string.find(sys.argv[1], '_'):string.find(sys.argv[1], '_out')]+'_ln.ism')
    date = sys.argv[1][string.find(sys.argv[1], '_'):string.find(sys.argv[1], '_out')]
except IndexError:
    print '\nUsage: b4.1_rxn_amidine_aromatic.py molfile\n'
    raise SystemExit()

mol_hyd = OEGraphMol()
OEParseSmiles(mol_hyd, "[OH]")
# Reaction 4 (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
libgen1 = 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():
    libgen1.AddStartingMaterial(mol, 0)
    libgen1.AddStartingMaterial(mol_hyd, 1)
    mol.Clear()
    mol_hyd.Clear()

title_list = []
for title_file in os.listdir('.'):
    if title_file[-11:] == '_titles.txt':
        print 'Open & read '+title_file
        titlef = open(title_file, 'r')
        for line in titlef.readlines():
            title_list.append(line[:-1])
        titlef.close()

title_f = open('b4_titles.txt', 'w')

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)
    title_f.write(title+'\n')

ofs_1.close()
ifs.close()
title_f.close()

print '\nb4.2_rxn_amidine_aromatic.py\n'
os.system('b4.2_rxn_amidine_aromatic.py '+date)