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UserDict.UserDict --+ | UserDict.IterableUserDict --+ | stage.Stage --+ | DataFusionMergeStage
This stage takes in results from a Glide docking job, Phase Shape job, and a Canvas 2D fingerprint job and combines them based on the Z-score for each method. This stage is used by Data Fusion workflow (data_fusion_backend.py). Z-score = the number of standard deviations above or below the mean of the distribution of scores for that method. Final score = For each compound, the sum of z-scores for the 3 methods. Compounds will be sorted by the final score in the output. STAGE Merge Results Input 1: Docking PV file Input 2: Phase Shape output file Input 3: Canvas 2D Fingerprints output file Output: Merged Maestro file of compounds sorted by the final score. Properties included in the output: 1. Glide score 2. Phase Shape score 3. Similarity score 4. Consensus/final score (average of z-scores) WARNING: This stage assumes that only one ligand with the same UNIQUEFIELD exists in each input set.
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Creates the stage instance, and passes the <args> and <kwargs> to the stage.Stage's constructor.
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The only overridden & required method in this class. Called by the Pipeline to run this stage's main code.
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Takes in a dictionary where keys are compound IDs, and values are scores, and returns a dict of z-scores (keys are compound IDs also). Z-score is calculated by: z-score = (score-average) / std-deviations If the number of compounds is 1, then the z-score will be <None>. @param scores_by_compound: Dictionary of scores (e.g. Glide score) keyed by compound ID. @type scores_by_compound: dict @param more_negative_is_better: If set to True, more negavtive scores are considered to be better, and will result in higher Z-scores. @type more_negative_is_better: bool @return: Z-Scores, in a dictionary keyed by compound ID. @rtype: dict |
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