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ESP surface

Runs a semiempirical calculation to optimize the ligand geometry and generates the ESP surface.

[32678] 21.2.0
See more details on https://kni.me/w/IXMUPxh-ISmtuwUm

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:21.2.0 - Control the distribution of the computationally expensivecalculations Input(s): LiveReport Compound structure columnOutput column(s) in the LiveReport:- Ligands with their ESP surface- some ESP descriptors Compound structure input protocol.Click to run ESP Structure title,ESP propertiesCheckLiveDesignCompound structures from the LiveReportCorporate ID and new LiveReport column(s):- Ligands with their ESP surface- some ESP descriptorsDisabledCommandOutput 32678Compound structure input protocol Upload asLiveDesign Model Semiempirical NDDO Jaguar SinglePoint Energy ESP surface Extract Properties Run Maestro CredentialsConfiguration SDF Reader Column Filter Testing Table Viewer Table Viewer Test locally theLiveDesign KNIME model Upload asLiveDesign Protocol CASE Switch Data(Start) (deprecated) 3D coordinates 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:21.2.0 - Control the distribution of the computationally expensivecalculations Input(s): LiveReport Compound structure columnOutput column(s) in the LiveReport:- Ligands with their ESP surface- some ESP descriptors Compound structure input protocol.Click to run ESP Structure title,ESP propertiesCheckLiveDesignCompound structures from the LiveReportCorporate ID and new LiveReport column(s):- Ligands with their ESP surface- some ESP descriptorsDisabledCommandOutput 32678Compound structure input protocol Upload asLiveDesign Model Semiempirical NDDO Jaguar SinglePoint Energy ESP surface Extract Properties Run Maestro CredentialsConfiguration SDF Reader Column Filter Testing Table Viewer Table Viewer Test locally theLiveDesign KNIME model Upload asLiveDesign Protocol CASE Switch Data(Start) (deprecated) 3D coordinates

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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: v4.5.1
Tags: LiveDesignLigPrepJaguarSchrodinger

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