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Package CHEM :: Package Web :: Package cgibin :: Package reaction :: Module VirtualSpaceCombiLibWeb :: Class VirtualSpaceCombiLibWeb
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Class VirtualSpaceCombiLibWeb



            BaseWeb.BaseWeb --+    
                              |    
BaseReactionWeb.BaseReactionWeb --+
                                  |
                                 VirtualSpaceCombiLibWeb
Instance Methods [hide private]
 
__init__(self)
Constructor.
 
action_default(self)
Primary action method, presumably given a target compound structure a (retro) reaction model / reagent applied to it, the virtual precursors that could be used to produce the product and a collection of building blocks available in the database that are similar to the virtual precursors.
 
__buildResultTable(self, buildingBlockSmiTable, reagent, resultTable, currentBuildingBlocks=None)
Go through every combination of compatible building blocks to generate virtual products and store them in the result table for presentation
 
__scoreResultTable(self, targetSmiles, resultTable)
Score all of the products based on similarity to the original target and then sort them accordingly

Inherited from BaseWeb.BaseWeb: action_uploadFiles, addHandler, clearHandlers, errorResponse, getTemplateFilename, handleRequest, maintainParams, optionTagsFromField, optionTagsFromList, printTemplate, replaceWhitespace, response, setTemplateFilename

Static Methods [hide private]

Inherited from BaseWeb.BaseWeb: javascriptString, quoteFilepath, quoteSmiles, unquoteSmiles

Class Variables [hide private]

Inherited from BaseWeb.BaseWeb: FILE_FIELD_SUFFIX, OPTIONS_FIELD_SUFFIX, OPTION_TAG, SELECT_FIELD_SUFFIX, TEMPLATE_SUFFIX, UPLOAD_FILE_CMD, disableResponse, mForm, mHandlers, mTemplateDict, mTemplateFilename, req, requestData

Method Details [hide private]

__init__(self)
(Constructor)

 
Constructor. Just some initializations such as addition of default mTemplateDict values. Be sure the subclasses call this method in their own __init__!
Overrides: BaseReactionWeb.BaseReactionWeb.__init__
(inherited documentation)

action_default(self)

 

Primary action method, presumably given a target compound structure a (retro) reaction model / reagent applied to it, the virtual precursors that could be used to produce the product and a collection of building blocks available in the database that are similar to the virtual precursors.

Apply the reagent to the building blocks in all possible combinations to yield a collection of virtual products that should have some similarity to the target compound. Calculate similarity scores for all of these and present them in sorted order.

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