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AutoQSAR

It reports predictions from an AutoQSAR model.

22.0.0

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:22.2.4 - Automatic protocol selection and installation22.2.0 - 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 column- Corresponding statistics columns PredictionsLiveDesignCompound structures from the LiveReportCompound structure input protocolCompound structure input protocol %input%Stored or pregenerated QSAR models AutoQSAR Predict Table Viewer CredentialsConfiguration SDF Reader Upload asLiveDesign Model Upload asLiveDesign Protocol Checking QSAR Model Reader Source Pregenerated Output columns CASE Switch End LiveDesign Input Testing input 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:22.2.4 - Automatic protocol selection and installation22.2.0 - 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 column- Corresponding statistics columns PredictionsLiveDesignCompound structures from the LiveReportCompound structure input protocolCompound structure input protocol %input%Stored or pregenerated QSAR models AutoQSAR Predict Table Viewer CredentialsConfiguration SDF Reader Upload asLiveDesign Model Upload asLiveDesign Protocol Checking QSAR Model Reader Source Pregenerated Output columns CASE Switch End LiveDesign Input Testing input

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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: 2024-12-21
Created with KNIME version: v4.6.1
Tags: LiveDesignSchrodingerAutoQSAR

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