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Protonation forms

Protonation forms in LiveDesign
Protonation forms - in LiveDesign:Generate protonation forms with Epik and populates the LiveReport with the structure of the most probable form in a new column.The workflow is exported as Computational model in LiveDesign.[Requires: LiveDesign, LigPrep, Epik]This workflow is exported as Computational model when executing the Upload model to LiveDesign node. The KNIME workflow is run from LiveDesign on the compound structures. The selected column(s) will be added to the LiveReport.Before exportingto LiveDesign%file%Compound structure column (2D) fromthe LiveReportGenenrate 3D coordinates Properties only Most probableformState penalty And filtercolumns In my LiveDesign Short namesLiveDesign Save Workflow SDF Reader LigPrep Extract Properties Epik Maestro MolecularProperties Transpose Column Filter Ungroup MAE GroupBy Sorter Joiner Upload modelto LiveDesign CASE SwitchData (Start) Column Rename CredentialsConfiguration Testing Protonation forms - in LiveDesign:Generate protonation forms with Epik and populates the LiveReport with the structure of the most probable form in a new column.The workflow is exported as Computational model in LiveDesign.[Requires: LiveDesign, LigPrep, Epik]This workflow is exported as Computational model when executing the Upload model to LiveDesign node. The KNIME workflow is run from LiveDesign on the compound structures. The selected column(s) will be added to the LiveReport.Before exportingto LiveDesign%file%Compound structure column (2D) fromthe LiveReportGenenrate 3D coordinates Properties only Most probableformState penalty And filtercolumns In my LiveDesign Short namesLiveDesign Save Workflow SDF Reader LigPrep Extract Properties Epik Maestro MolecularProperties Transpose Column Filter Ungroup MAE GroupBy Sorter Joiner Upload modelto LiveDesign CASE SwitchData (Start) Column Rename CredentialsConfiguration Testing

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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: 2020-02-17
Last update: 2020-02-26
Created with KNIME version: v4.1.0
Tags: LiveDesignLigPrepEpik

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