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

Create new instance of InchiResult(error, inchi, fixed_ctab)

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

Create new instance of MolKeyResult(mol_key, error, inchi, fixed_ctab, stereo_code, stereo_comment)

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)