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

rxn = 2
ifs = oemolistream()
ofs_1 = oemolostream()
ofs_1.open('b_react_ti_'+str(rxn)+'_ln.sdf')
ofs_2 = oemolostream()
ofs_2.open('b_react_ti_'+str(rxn)+'_ln.ism')
ofs_3 = oemolostream()
ofs_3.open('b_react_ti_'+str(rxn)+'_lp.sdf')
ofs_4 = oemolostream()
ofs_4.open('b_react_ti_'+str(rxn)+'_lp.ism')
logfile = open('b_react_ti_'+str(rxn)+'_filter.log','w')
                                 

#-----------------------------------------------------------------------
# Check if wrong pattern (5-bonded Carbon from rxn 2) is found
def get_arom_right(mol, log, ofs1, ofs2):
    pat = OESubSearch()
    pat.Init('[r]([OH])([O-])')
    if pat.SingleMatch(mol) == 1:
        for atom in mol.GetAtoms():
            if atom.IsCarbon() == 1:
                if atom.GetExplicitValence() == 5:
                    atom.SetAromatic(0)
                    idx_five_valent = atom.GetIdx()
                    for bond in mol.GetBonds():
                        begin = bond.GetBgn()
                        end = bond.GetEnd()
                        if begin.GetIdx() == idx_five_valent:
                            begin.SetAromatic(0)
                            end.SetAromatic(0)
                            bond.SetOrder(1)
                        elif end.GetIdx() == idx_five_valent:
                            begin.SetAromatic(0)
                            end.SetAromatic(0)
                            bond.SetOrder(1)
        OEWriteMolecule(ofs1, mol)
        OEWriteMolecule(ofs2, mol)
        log.write(mol.GetTitle()+' transformed!\n')
    else:
        OEWriteMolecule(ofs1, mol)
        OEWriteMolecule(ofs2, mol)
        log.write(mol.GetTitle()+' unchanged!\n')
#-------------------------------------------------------------------------

ifs.open('b_react_ti_'+str(rxn)+'_not_filtered_ln.sdf')
for molecule in ifs.GetOEMols():
    get_arom_right(molecule, logfile, ofs_1, ofs_2)
ofs_1.close()
ofs_2.close()

ifs.close()
ifs.open('b_react_ti_'+str(rxn)+'_not_filtered_lp.sdf')
for molecule in ifs.GetOEMols():
    get_arom_right(molecule, logfile, ofs_3, ofs_4)

logfile.close() 
ofs_3.close()
ofs_4.close()
ifs.close()