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Package CHEM :: Package CombiCDB :: Module SynthesisUtil :: Class SimpleReactantPool
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Class SimpleReactantPool



BaseReactantPool --+
                   |
                  SimpleReactantPool
Simple reactant pool just initialized in memory by a list of SMILES strings, using simple Tanimoto / Tversky similarity measure. This wouldn't scale well for very large pools, but should be convenient for small tests sets.

Instance Methods [hide private]
 
__init__(self, reactantSmilesList)
 
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]
  reactantPool = <CHEM.DB.rdb.search.NameRxnPatternMatchingModel...
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]

reactantPool

Value:
None

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