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Atropisomerism

Detects atropisomers in input structures. Each rotatable bond is sampled, and energies are calculated. If the energy difference between the lowest and the highest energy states is sufficient and the energy difference between the two lowest energy states is small, then this bond is assumed to be atropisomeric.

[32677] 22.2.4
See more details on https://kni.me/w/Zp95urrqk1-66KN1

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 installation21.2.0 - Control the distribution of the computationally expensivecalculations Input(s): LiveReport Compound structure columnOutput column(s) in the LiveReport:- Label for structures that may be atropisomers atropisomerism_search.py in favor of Jaguar rotation_barriers.py. The workflow has to be updatedaccordingly. atropisomerism_search.py Compound structures from the LiveReportNew LiveReport column(s):- Atropisomerism detectedLiveDesignatropisomerism_search.py DisabledCommandOutput Compound structureinput protocolCompound structure input protocol Compound structuresfrom LiveDesignGet Help Table Viewer SDF Reader Column Filter CredentialsConfiguration ChemistryExternal Tool 3D coordinates Post processing Testing Table Viewer Table Viewer Test locally theLiveDesign KNIME model Upload asLiveDesign Model Upload asLiveDesign Protocol CASE Switch Data(Start) (deprecated) 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 installation21.2.0 - Control the distribution of the computationally expensivecalculations Input(s): LiveReport Compound structure columnOutput column(s) in the LiveReport:- Label for structures that may be atropisomers atropisomerism_search.py in favor of Jaguar rotation_barriers.py. The workflow has to be updatedaccordingly. atropisomerism_search.py Compound structures from the LiveReportNew LiveReport column(s):- Atropisomerism detectedLiveDesignatropisomerism_search.py DisabledCommandOutput Compound structureinput protocolCompound structure input protocol Compound structuresfrom LiveDesignGet Help Table Viewer SDF Reader Column Filter CredentialsConfiguration ChemistryExternal Tool 3D coordinates Post processing Testing Table Viewer Table Viewer Test locally theLiveDesign KNIME model Upload asLiveDesign Model Upload asLiveDesign Protocol CASE Switch Data(Start) (deprecated) 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: 2020-08-12
Last update: 2024-11-21
Created with KNIME version: v5.2.1
Tags: LiveDesignLigPrepSchrodinger

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