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DeepAutoQSAR

It reports predictions from a DeepAutoQSAR model.

22.3.0



This workflow is uploaded as Computational model when executing the Upload model to LiveDesign node. The KNIME workflow can then be run in LiveDesign on the LiveReport structures. The output column(s) will be added to the LiveReport. Changelog:22.3.0 - New Input(s): LiveReport Compound structure columnParameter(s) which can be changed from the Admin page or theParametrized model panel:- QSAR model fileOutput column(s) in the LiveReport: - Prediction- Uncertainty %input%Stored or pregenerated QSAR model ColumnsCompound structures from the LiveReportLiveDesignNormalizationCompound structure input protocol QSAR Model Reader Source Pregenerated CASE Switch End Output SDF Reader CredentialsConfiguration 3D coordinates Upload asLiveDesign Model DeepAutoQSARPredict This workflow is uploaded as Computational model when executing the Upload model to LiveDesign node. The KNIME workflow can then be run in LiveDesign on the LiveReport structures. The output column(s) will be added to the LiveReport. Changelog:22.3.0 - New Input(s): LiveReport Compound structure columnParameter(s) which can be changed from the Admin page or theParametrized model panel:- QSAR model fileOutput column(s) in the LiveReport: - Prediction- Uncertainty %input%Stored or pregenerated QSAR model ColumnsCompound structures from the LiveReportLiveDesignNormalizationCompound structure input protocol QSAR Model Reader Source Pregenerated CASE Switch End Output SDF Reader CredentialsConfiguration 3D coordinates Upload asLiveDesign Model DeepAutoQSARPredict

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To use this workflow in KNIME, download it from the below URL and open it in KNIME:

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Created by: jcmozzic
Created at: 2020-01-31
On NodePit since: 2022-11-16
Last update: 2024-04-27
Created with KNIME version: v4.5.1
Tags: LiveDesignSchrodingerAutoQSARMachine learning

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