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Protonation forms

Generates protonation forms with Epik and adds a new column with the structure of the most probable form.

[32679] 21.2.0
See more details on https://kni.me/w/eYOlcu887qiyU9mm

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:22.4.0 - Automatic protocol selection and installation21.2.0 - Control the distribution of the computationally expensivecalculations Input column(s):- Compound stuctureOutput column(s):- Ligand protonation states- Some molecular properties Protonationforms SomeNew LiveReport column(s): - Ligand protonation states- Some molecular properties Compound structure input protocol.by state penalty LiveDesignCompound structures from LiveDesign DisabledCommandOutput 32679 Epik Maestro MolecularProperties Joiner (deprecated) Upload asLiveDesign Model Rank Post processing CredentialsConfiguration SDF Reader Testing Table Viewer Table Viewer Test locally theLiveDesign KNIME model 3D coordinates 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:22.4.0 - Automatic protocol selection and installation21.2.0 - Control the distribution of the computationally expensivecalculations Input column(s):- Compound stuctureOutput column(s):- Ligand protonation states- Some molecular properties Protonationforms SomeNew LiveReport column(s):- Ligand protonation states- Some molecular properties Compound structure input protocol.by state penalty LiveDesignCompound structures from LiveDesign DisabledCommandOutput 32679 Epik Maestro MolecularProperties Joiner (deprecated) Upload asLiveDesign Model Rank Post processing CredentialsConfiguration SDF Reader Testing Table Viewer Table Viewer Test locally theLiveDesign KNIME model 3D coordinates 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: 2024-12-17
Created with KNIME version: v4.6.1
Tags: LiveDesignLigPrepEpikSchrodinger

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