#!/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_3 = oemolostream()
ofs_4 = oemolostream()
ofs_1.open('b_react_ti_ln_ff.sdf')
ofs_2.open('b_react_ti_ln_ff.ism')
ofs_3.open('b_react_ti_lp_ff.sdf')
ofs_4.open('b_react_ti_lp_ff.ism')
log = open('b_react_rm_doubles.log', 'a')

ism_mol_dir = {}
rxn = 12

while rxn < 15:
  rxn+=1
  if os.path.exists('b_react_ti_'+str(rxn)+'_ln.sdf'):
    ifs.open('b_react_ti_'+str(rxn)+'_ln.sdf')
    for mol in ifs.GetOEMols():
      if mol.NumAtoms() < 71:
        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)
            OEWriteMolecule(ofs_2, mol)
      else:
          continue
    ifs.close()
  else:
    pass
  if os.path.exists('b_react_ti_'+str(rxn)+'_lp.sdf'):
    ifs.open('b_react_ti_'+str(rxn)+'_lp.sdf')
    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_3, mol)
            OEWriteMolecule(ofs_4, mol)
      else:
          continue
    ifs.close()
  else:
    pass

log.close()        
ofs_1.close()
ofs_2.close()
ofs_3.close()
ofs_4.close()