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ADME

Calculates ADME properties with QikProp.

[32100] 21.2.0
See more details on https://kni.me/w/RpztARBF0SQ3TAbw

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 - Computationally intensive calculation distribution control Input(s): LiveReport Compound structure columnOutput column(s) in the LiveReport:- a selection of Qikprop properties Compound structures New LiveReport column(s): - a selection of Qikprop propertiesCompound structure input protocol 1 form DisabledCommandOutput 32100Compound structure input protocol SDF Reader QikProp Column Filter Upload asLiveDesign Model 3D coordinates LiveDesignConnection Config Table Viewer Table Viewer Testing 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:21.2.0 - Computationally intensive calculation distribution control Input(s): LiveReport Compound structure columnOutput column(s) in the LiveReport:- a selection of Qikprop properties Compound structures New LiveReport column(s): - a selection of Qikprop propertiesCompound structure input protocol 1 form DisabledCommandOutput 32100Compound structure input protocol SDF Reader QikProp Column Filter Upload asLiveDesign Model 3D coordinates LiveDesignConnection Config Table Viewer Table Viewer Testing 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: 2024-04-22
Created with KNIME version: v4.7.1
Tags: LiveDesignQikPropLigPrepSchrodinger

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