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Oxidation_​AGMP_​test_​open_​access

Workflow of AGMP:1. PreparationLoad the data of training set and external test set;2. Data processingThe MAF was generated based on RDKit. First, the MorganFingerprint (64 bits, radius 2) of substrates, catalysts,addtives, oxidants, bases and solvents were generatedseparately. Then, these fingerprint components weresummed bitwisely, Then 64 bits of MAF of a reaction recordwas generated. 3. Column filterFilter some irrelevant columns.4. Learning and PredictionAGMP was employed to learn and predict.5. ScoreIn order to evaluate our model, we asess the accuracy byscoring the predictions. Node 81964Node 1065Node 1066Node 1067Node 1068test setAGMPNode 107664training settraining settest set Column Filter data processing Column Filter Column Filter Column Filter Column Filter Numeric Scorer Python Script Column Filter data processing Numeric Scorer Excel Reader Excel Reader Workflow of AGMP:1. PreparationLoad the data of training set and external test set;2. Data processingThe MAF was generated based on RDKit. First, the MorganFingerprint (64 bits, radius 2) of substrates, catalysts,addtives, oxidants, bases and solvents were generatedseparately. Then, these fingerprint components weresummed bitwisely, Then 64 bits of MAF of a reaction recordwas generated. 3. Column filterFilter some irrelevant columns.4. Learning and PredictionAGMP was employed to learn and predict.5. ScoreIn order to evaluate our model, we asess the accuracy byscoring the predictions. Node 81964Node 1065Node 1066Node 1067Node 1068test setAGMPNode 107664training settraining settest set Column Filter data processing Column Filter Column Filter Column Filter Column Filter Numeric Scorer Python Script Column Filter data processing Numeric Scorer Excel Reader Excel Reader

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Created by: Administrator
Created at: 2022-07-01
On NodePit since: 2022-07-19
Last update: 2024-12-17
Created with KNIME version: v4.5.2

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