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

rxn = 4
ifs = oemolistream()
ifs.open('bb'+str(rxn)+'.2_ln.ism')
ofs_1 = oemolostream()
ofs_1.open('bb'+str(rxn)+'_ln.ism')

# not possible to include in previuos filtering procedure (just get 5-bonded C again then)
rxn_reprot1 = OEUniMolecularRxn("[H:100][Nr:1](=[r:2])[r:3]([O-:4])[NrX2v2:5]>>[Nr:1](=[r:2])[r:3]([O-:4])[Nr:5][H:100]")
rxn_reprot2 = OEUniMolecularRxn("[H:100][Nr:1]([H:101])([r:2])[r:3]([O-:4])[NrX2v2:5]>>[Nr:1]([H:101])([r:2])[r:3]([O-:4])[Nr:5][H:100]")
rxn_deprot1 = OEUniMolecularRxn("[H:100][Nr:1](=[r:2])[r:3]([O-:4])[#6r:5]>>[Nr:1](=[r:2])[r:3]([O-:4])[#6r:5]")
rxn_deprot2 = OEUniMolecularRxn("[H:100][Nr:1]([H:101])([r:2])[r:3]([O-:4])[#6r:5]>>[H:100][Nr:1]([r:2])[r:3]([O-:4])[#6r:5]")

for mol in ifs.GetOEMols():
        rxn_reprot1(mol)
        rxn_reprot2(mol)
        rxn_deprot1(mol)
        OEWriteMolecule(ofs_1, mol)

ofs_1.close()
ifs.close()