rdkit.Chem.Fingerprints.SimilarityScreener.SimilarityScreener

Package rdkit :: Package Chem :: Package Fingerprints :: Module SimilarityScreener :: Class SimilarityScreener |
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# Class SimilarityScreener

source code

    object --+
             |
            SimilarityScreener

Known Subclasses:
  - ThresholdScreener
  - , TopNScreener

    base class

    important attributes:
       probe: the probe fingerprint against which we screen.

       metric: a function that takes two arguments and returns a similarity
               measure between them

       dataSource: the source pool from which to draw, needs to support
               a next() method

       fingerprinter: a function that takes a molecule and returns a
              fingerprint of the appropriate format

     **Notes**
        subclasses must support either an iterator interface
        or __len__ and __getitem__

Instance Methods | [hide private]
__init__(self, probe=None, metric=None, dataSource=None, fingerprinter=None) x.__init__(...) initializes x; see x.__class__.__doc__ for signature | source code
Reset(self) used to reset screeners that behave as iterators... | source code
SetProbe(self, probeFingerprint) sets our probe fingerprint | source code
GetSingleFingerprint(self, probe) returns a fingerprint for a single probe object | source code
Inherited from `object`: `__delattr__`, `__getattribute__`, `__hash__`, `__new__`, `__reduce__`, `__reduce_ex__`, `__repr__`, `__setattr__`, `__str__`

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

Method Details | [hide private]

### __init__(self, probe=None, metric=None, dataSource=None, fingerprinter=None) (Constructor) | source code
    x.__init__(...) initializes x; see x.__class__.__doc__ for signature
Overrides: object.__init__ (inherited documentation)

### Reset(self) | source code
    used to reset screeners that behave as iterators

### GetSingleFingerprint(self, probe) | source code
    returns a fingerprint for a single probe object

    This is potentially useful in initializing our internal
    probe object.