| Trees | Indices | Help |
|
|---|
|
|
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.
|
|||
|
|||
|
|||
|
|||
|
|||
|
Inherited from Inherited from Inherited from Inherited from |
|||
|
|||
|
Inherited from |
|||
|
|||
|
Inherited from |
|||
|
|||
Creates the stage instance, and passes the <args> and <kwargs> to the stage.Stage's constructor.
|
The only overridden & required method in this class. Called by the Pipeline to run this stage's main code.
|
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
|
| Trees | Indices | Help |
|
|---|
| Generated by Epydoc 3.0.1 on Wed Aug 3 07:59:57 2016 | http://epydoc.sourceforge.net |