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QSAR - random forest

QSAR - Random forest

Reports the predictions of a pregenerated random forest QSAR model run on physicochemical properties generated with QikProp from the LiveReport compound structures.

[30589] 21.2.0
See more details on https://kni.me/w/qFDAckIeMn4YMsdP

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 - Pregenerated model input section21.2.0 - Uses 1 CPU Input(s): LiveReport Compound structure columnParameter(s) which can be changed from the Admin page or theParametrized model panel:- Random forest model fileOutput column(s) in the LiveReport: - Prediction column- Variance column LiveDesignCompound structuresDisabledCommandOutput 30589Compound structure input protocolCompound structure input protocol 1 form Stored or pregenerated %input% Model embedded in the workflow or from the admin page Random Forest Predictor(Regression) CredentialsConfiguration SDF Reader Config Table Viewer Table Viewer Testing Upload asLiveDesign Model Upload asLiveDesign Protocol 3D coordinates RDKit DescriptorCalculation Source Model Reader CASE Switch End Output columns Pregenerated model LiveDesign 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 - Pregenerated model input section21.2.0 - Uses 1 CPU Input(s): LiveReport Compound structure columnParameter(s) which can be changed from the Admin page or theParametrized model panel:- Random forest model fileOutput column(s) in the LiveReport: - Prediction column- Variance column LiveDesignCompound structuresDisabledCommandOutput 30589Compound structure input protocolCompound structure input protocol 1 form Stored or pregenerated %input% Model embedded in the workflow or from the admin page Random Forest Predictor(Regression) CredentialsConfiguration SDF Reader Config Table Viewer Table Viewer Testing Upload asLiveDesign Model Upload asLiveDesign Protocol 3D coordinates RDKit DescriptorCalculation Source Model Reader CASE Switch End Output columns Pregenerated model LiveDesign 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: 2021-11-16
Last update: 2024-04-28
Created with KNIME version: v4.6.1
Tags: LiveDesignLigPrepQikPropSchrodinger

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