rdkit.Chem.EnumerateStereoisomers.StereoEnumerationOptions

Package rdkit :: Package Chem :: Module EnumerateStereoisomers :: Class StereoEnumerationOptions |
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# Class StereoEnumerationOptions

source code

    object --+
             |
            StereoEnumerationOptions

    - tryEmbedding: if set the process attempts to generate a standard RDKit distance geometry
      conformation for the stereisomer. If this fails, we assume that the stereoisomer is
      non-physical and don't return it. NOTE that this is computationally expensive and is
      just a heuristic that could result in stereoisomers being lost.

    - onlyUnassigned: if set (the default), stereocenters which have specified stereochemistry
      will not be perturbed

    - maxIsomers: the maximum number of isomers to yield, if the
      number of possible isomers is greater than maxIsomers, a
      random subset will be yielded. If 0, all isomers are
      yielded. Since every additional stereo center doubles the
      number of results (and execution time) it's important to
      keep an eye on this.

Instance Methods | [hide private]
__init__(self, tryEmbedding=False, onlyUnassigned=True, maxIsomers=1024, rand=None) x.__init__(...) initializes x; see help(type(x)) for signature | source code
Inherited from `object`: `__delattr__`, `__format__`, `__getattribute__`, `__hash__`, `__new__`, `__reduce__`, `__reduce_ex__`, `__repr__`, `__setattr__`, `__sizeof__`, `__str__`, `__subclasshook__`

Properties | [hide private]
| maxIsomers
| onlyUnassigned
| rand
| tryEmbedding
Inherited from `object`: `__class__`

Method Details | [hide private]

### __init__(self, tryEmbedding=False, onlyUnassigned=True, maxIsomers=1024, rand=None) (Constructor) | source code
    x.__init__(...) initializes x; see help(type(x)) for signature
Overrides: object.__init__ (inherited documentation)