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Package CHEM :: Package CombiCDB :: Module SynthesisUtil :: Class GreedyRetroProductSelector
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Class GreedyRetroProductSelector



BaseRetroProductSelector --+
                           |
                          GreedyRetroProductSelector
Generates all posible retro-products (1-level deep), but only returns the top K results, with precedence defined by a respective similarity search measure on available reactants in the reactant pool. Also needs a score aggregator in case a retro-reaction generates multiple products (combinatorial reactions) and it needs to generate a single summary score for that collection.

Instance Methods [hide private]
 
__init__(self, reactantPool, scoreAggregator, returnCount=1)
 
__call__(self, retroReagentList, targetMol)
Should return a list of 3-ples, consisting of the accepted / selected retro product information
Class Variables [hide private]
  reactantPool = <CHEM.DB.rdb.search.NameRxnPatternMatchingModel...
  scoreAggregator = <CHEM.DB.rdb.search.NameRxnPatternMatchingMo...
  returnCount = <CHEM.DB.rdb.search.NameRxnPatternMatchingModel....
Method Details [hide private]

__init__(self, reactantPool, scoreAggregator, returnCount=1)
(Constructor)

 
Overrides: BaseRetroProductSelector.__init__

__call__(self, retroReagentList, targetMol)
(Call operator)

 
Should return a list of 3-ples, consisting of the accepted / selected retro product information
  • retroProduct molecule object
  • retroReagent object reference
  • iReagent index of the retro reagent in the list of reagents
Overrides: BaseRetroProductSelector.__call__
(inherited documentation)

Class Variable Details [hide private]

reactantPool

Value:
None

scoreAggregator

Value:
None

returnCount

Value:
None

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