rdkit.Chem.MolKey.InchiInfo.InchiInfo

Package rdkit :: Package Chem :: Package MolKey :: Module InchiInfo :: Class InchiInfo |
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# Class InchiInfo

source code

    object --+
             |
            InchiInfo

Instance Methods | [hide private]
__init__(self, inchi_str) x.__init__(...) initializes x; see help(type(x)) for signature | source code
get_sp3_stereo(self) retrieve sp3 stereo information return a 4-item tuple containing 1) Number of stereocenters detected. | source code
get_mobile_h(self) retrieve mobile H (tautomer) information return a 2-item tuple containing 1) Number of mobile hydrogen groups detected. | source code
Inherited from `object`: `__delattr__`, `__format__`, `__getattribute__`, `__hash__`, `__new__`, `__reduce__`, `__reduce_ex__`, `__repr__`, `__setattr__`, `__sizeof__`, `__str__`, `__subclasshook__`

Properties | [hide private]
Inherited from `object`: `__class__`

Method Details | [hide private]

### __init__(self, inchi_str) (Constructor) | source code
    x.__init__(...) initializes x; see help(type(x)) for signature
Overrides: object.__init__ (inherited documentation)

### get_sp3_stereo(self) | source code
    retrieve sp3 stereo information
    return a 4-item tuple containing
    1) Number of stereocenters detected. If 0, the remaining items of the tuple = None
    2) Number of undefined stereocenters. Must be smaller or equal to above
    3) True if the molecule is a meso form (with chiral centers and a plane of symmetry)
    4) Comma-separated list of internal atom numbers with sp3 stereochemistry

### get_mobile_h(self) | source code
    retrieve mobile H (tautomer) information
    return a 2-item tuple containing
    1) Number of mobile hydrogen groups detected. If 0, next item = ''
    2) List of groups