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Create a Field QSAR model using Forge Build

Input data - All molecules need to bepre-aligned. The Forge Align node can be used toalign the molecules. Create a Field QSAR modelTraining set with activity data, SDF tags have been extractedto columnsOptional test setView the training and test set molecules with the predicted activity Save the Field QSAR modelSave the training and test set molecules with the predicted activity Save the sample co-ordinate which were used to generate the modelCreate the Field QSAR modelExtract data from the modelView the R^2 andQ^2 plotsSDF Reader SDF Reader Torch/ForgeMolecule Viewer Forge ProjectWriter SDF Writer CSV Writer Forge BuildField QSAR Forge Model Info Line Plot Input data - All molecules need to bepre-aligned. The Forge Align node can be used toalign the molecules. Create a Field QSAR modelTraining set with activity data, SDF tags have been extractedto columnsOptional test setView the training and test set molecules with the predicted activity Save the Field QSAR modelSave the training and test set molecules with the predicted activity Save the sample co-ordinate which were used to generate the modelCreate the Field QSAR modelExtract data from the modelView the R^2 andQ^2 plotsSDF Reader SDF Reader Torch/ForgeMolecule Viewer Forge ProjectWriter SDF Writer CSV Writer Forge BuildField QSAR Forge Model Info Line Plot

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On NodePit since: 2019-04-26
Last update: 2022-07-28
Created with KNIME version: v3.1.3

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