rdkit.Chem.MolKey.MolKey module — The RDKit 2016.09.1 documentation

# rdkit.Chem.MolKey.MolKey module

exception `rdkit.Chem.MolKey.MolKey.` `BadMoleculeException`

  Bases: `Exception`

`rdkit.Chem.MolKey.MolKey.` `CheckCTAB`(ctab, isSmiles=True)

`rdkit.Chem.MolKey.MolKey.` `ErrorBitsToText`(err)

  returns a list of error bit descriptions for the error code provided

`rdkit.Chem.MolKey.MolKey.` `GetInchiForCTAB`(ctab)

      >>> from rdkit.Chem.MolKey import MolKey
      >>> from rdkit.Avalon import pyAvalonTools
      >>> res = MolKey.GetInchiForCTAB(pyAvalonTools.Generate2DCoords('c1cn[nH]c1C(Cl)Br',True))
      >>> res.inchi
      'InChI=1/C4H4BrClN2/c5-4(6)3-1-2-7-8-3/h1-2,4H,(H,7,8)/t4?/f/h8H'
      >>> res = MolKey.GetInchiForCTAB(pyAvalonTools.Generate2DCoords('c1c[nH]nc1C(Cl)Br',True))
      >>> res.inchi
      'InChI=1/C4H4BrClN2/c5-4(6)3-1-2-7-8-3/h1-2,4H,(H,7,8)/t4?/f/h7H'
      >>>

`rdkit.Chem.MolKey.MolKey.` `GetKeyForCTAB`(ctab, stereo_info=None, stereo_comment=None, logger=None)

      >>> from rdkit.Chem.MolKey import MolKey
      >>> from rdkit.Avalon import pyAvalonTools
      >>> res=MolKey.GetKeyForCTAB(pyAvalonTools.Generate2DCoords('c1ccccc1C(F)Cl',True))
      >>> res.mol_key
      '1|L7676nfGsSIU33wkx//NCg=='
      >>> res.stereo_code
      'R_ONE'
      >>> res=MolKey.GetKeyForCTAB(pyAvalonTools.Generate2DCoords('c1ccccc1[C@H](F)Cl',True))
      >>> res.mol_key
      '1|Aj38EIxf13RuPDQG2A0UMw=='
      >>> res.stereo_code
      'S_ABS'
      >>> res=MolKey.GetKeyForCTAB(pyAvalonTools.Generate2DCoords('c1ccccc1[C@@H](F)Cl',True))
      >>> res.mol_key
      '1|9ypfMrhxn1w0ncRooN5HXw=='
      >>> res.stereo_code
      'S_ABS'
      >>> res=MolKey.GetKeyForCTAB(pyAvalonTools.Generate2DCoords('c1cccc(C(Br)Cl)c1[C@@H](F)Cl',True))
      >>> res.mol_key
      '1|c96jMSlbn7O9GW5d5uB9Mw=='
      >>> res.stereo_code
      'S_PART'
      >>> res=MolKey.GetKeyForCTAB(pyAvalonTools.Generate2DCoords('c1cccc([C@H](Br)Cl)c1[C@@H](F)Cl',True))
      >>> res.mol_key
      '1|+B+GCEardrJteE8xzYdGLA=='
      >>> res.stereo_code
      'S_ABS'
      >>> res=MolKey.GetKeyForCTAB(pyAvalonTools.Generate2DCoords('c1cccc(C(Br)Cl)c1C(F)Cl',True))
      >>> res.mol_key
      '1|5H9R3LvclagMXHp3Clrc/g=='
      >>> res.stereo_code
      'S_UNKN'
      >>> res=MolKey.GetKeyForCTAB(pyAvalonTools.Generate2DCoords('c1cccc(C(Br)Cl)c1C(F)Cl',True),stereo_info='S_REL')
      >>> res.mol_key
      '1|cqKWVsUEY6QNpGCbDaDTYA=='
      >>> res.stereo_code
      'S_REL'
      >>> res.inchi
      'InChI=1/C8H6BrCl2F/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,7-8H/t7?,8?'

class `rdkit.Chem.MolKey.MolKey.` `InchiResult`(error, inchi, fixed_ctab)

  Bases: `tuple`

  `error`

    Alias for field number 0

  `fixed_ctab`

    Alias for field number 2

  `inchi`

    Alias for field number 1

exception `rdkit.Chem.MolKey.MolKey.` `MolIdentifierException`

  Bases: `Exception`

class `rdkit.Chem.MolKey.MolKey.` `MolKeyResult`(mol_key, error, inchi, fixed_ctab, stereo_code, stereo_comment)

  Bases: `tuple`

  `error`

    Alias for field number 1

  `fixed_ctab`

    Alias for field number 3

  `inchi`

    Alias for field number 2

  `mol_key`

    Alias for field number 0

  `stereo_code`

    Alias for field number 4

  `stereo_comment`

    Alias for field number 5

`rdkit.Chem.MolKey.MolKey.` `initStruchk`(configDir=None, logFile=None)