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.
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get_mobile_h(self)
retrieve mobile H (tautomer) information return a 2-item tuple containing 1) Number of mobile hydrogen groups detected.
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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)

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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