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
Workflow
ESP surface
Used extensions & nodes
Created with KNIME Analytics Platform version 4.5.1
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KNIME AG, Zurich, Switzerland
Version 4.5.0
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KNIME AG, Zurich, Switzerland
Version 4.5.1
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KNIME AG, Zurich, Switzerland
Version 4.5.1
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KNIME AG, Zurich, Switzerland
Version 4.5.0
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KNIME AG, Zurich, Switzerland
Versions 4.3.2, 4.5.0
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Schrödinger
Versions 21.2.102, 22.2.110
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