Package CHEM :: Package CombiCDB :: Module SynthesisGenerator

Module SynthesisGenerator

Classes

SynthesisGenerator
Given a set of starting reactant molecules and reagent objects which can perform reactions on appropriate reactants, randomly apply the reagents to the reactants in sequence (and parallel) to generate a product that could conceivably be synthesized with such components.

SynthesisRequestModel
Simple struct to contain query parameters indicating which reaction synthesis to load from the database.

Functions

[hide private]

loadReactionSynthesisIDs(synthesisRequest, cacheOnly=False)
Give the reaction synthesis request, just return the reaction_synthesis_ids for any matching syntheses.

loadReactionSyntheses(synthesisRequest, cacheOnly=False)
Given the reaction synthesis request, return the syntheses and the reaction steps for the respective syntheses.

saveReactionSynthesis(reactionSteps, synthesisRequest=None, code=CACHE_CODE)
Save the given reactions steps as a reaction synthesis in the database.

Function Details

[hide private]

saveReactionSynthesis(reactionSteps, synthesisRequest=None, code=CACHE_CODE)

Save the given reactions steps as a reaction synthesis in the database. If the synthesisRequest is supplied, then also save the generation parameters for subsequent retrieval filter. Return the reaction_synthesis_id generated.