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Package CHEM :: Package CombiCDB :: Module SynthesisUtil :: Class ChemDBReactantPool
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Class ChemDBReactantPool



BaseReactantPool --+
                   |
                  ChemDBReactantPool
Use the ChemDB database as the reactant pool, using similarity search servers and the database to identify similar compounds. To regulate performance, should initialize with a minimum similarity threshold for returned results.

Instance Methods [hide private]
 
__init__(self, similarityThreshold)
 
search(self, queryMol, resultsLimit)
Given a query molecule object, return the top scored / similar results out of the reactant pool, up to resultsLimit items.
 
__contains__(self, queryMol)
Do an exact search / lookup.
Class Variables [hide private]
  searchModel = <CHEM.DB.rdb.search.NameRxnPatternMatchingModel....
  chemicalSearch = <CHEM.DB.rdb.search.NameRxnPatternMatchingMod...
Method Details [hide private]

search(self, queryMol, resultsLimit)

 
Given a query molecule object, return the top scored / similar results out of the reactant pool, up to resultsLimit items. The results should be 2-ples each consisting of a result molecule object and the similarity score.
Overrides: BaseReactantPool.search
(inherited documentation)

__contains__(self, queryMol)
(In operator)

 
Do an exact search / lookup. Return true if and only if the queryMol is found within the reactant pool. Don't just take the first result from the "search" method, because it turns out multiple results may yield 1.0 similarity, even if they're not quite exactly what you were looking for.
Overrides: BaseReactantPool.__contains__
(inherited documentation)

Class Variable Details [hide private]

searchModel

Value:
None

chemicalSearch

Value:
None

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