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Atropisomerism

LiveDesign LigPrep Schrodinger
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Detects atropisomers in input structures. Each rotatable bond is sampled, and energies are calculated. If the energy difference between the lowest and the highest energy states is sufficient and the energy difference between the two lowest energy states is small, then this bond is assumed to be atropisomeric. [32677] 22.2.4

Used extensions & nodes

Created with KNIME Analytics Platform version 4.6.1 Note: Not all extensions may be displayed.
  • KNIME Base Chemistry Types & Nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.5.0

    knime
  • KNIME Basic File System Connectors Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.6.1

    knime
  • KNIME Javasnippet Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.6.0

    knime
  • KNIME Quick Forms Trusted extension

    KNIME AG, Zurich, Switzerland

    Versions 4.3.2, 4.6.0

    knime
  • Schrödinger Extensions for KNIME Trusted extension

    Schrödinger

    Versions 21.2.102, 22.2.110, 22.4.125

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