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

##### Looks for identical molecules - and removes them (time consuming, but safe -> Paranoia to loose sth

ifs = oemolistream()
ofs_1 = oemolostream()
ofs_2 = oemolostream()
ofs_1.open('bb1-7_ln.ism')
ofs_2.open('bb1-7_lp.ism')
log = open('bb1-7_doubles.log', 'a')

ism_mol_dir = {}
rxn = 0

while rxn < 7:
  rxn+=1
  if os.path.exists('bb'+str(rxn)+'_ln.ism'):
    ifs.open('bb'+str(rxn)+'_ln.ism')
    for mol in ifs.GetOEMols():
     # if mol.NumAtoms() < 71:  # DB2-rule
        ism = OECreateIsoSmiString(mol)
        if ism_mol_dir.has_key(ism):
            log.write(mol.GetTitle()+' is equal to '+ism_mol_dir[ism]+'\n')
        else:
            ism_mol_dir[ism] = mol.GetTitle()
            OEWriteMolecule(ofs_1, mol)
   #   else:
    #      continue
    ifs.close()
  else:
    pass

  if os.path.exists('bb'+str(rxn)+'_lp.ism'):
    ifs.open('bb'+str(rxn)+'_lp.ism')
    for mol in ifs.GetOEMols():
    #  if mol.NumAtoms() < 76:
        ism = OECreateIsoSmiString(mol)
        if ism_mol_dir.has_key(ism):
            log.write(mol.GetTitle()+' is equal to '+ism_mol_dir[ism]+'\n')
        else:
            ism_mol_dir[ism] = mol.GetTitle()
            OEWriteMolecule(ofs_2, mol)
     # else:
      #    continue
    ifs.close()
  else:
    pass

log.close()        
ofs_1.close()
ofs_2.close()