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Harvest quantum descriptors

Quantum Mechanics
Schroedinger profile image

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It generates a series of jobs and harvests molecular (including Dipole Moment, HOMO/LUMO, isodensity surface contributions, Internal energy, energy components, enthalpy, entropy and Gibbs free energy contributions) and atomic descriptors (including charges, Fukui indices, electrostatic potential, NMR shielding, spin densities).

Used extensions & nodes

Created with KNIME Analytics Platform version 4.1.0 Note: Not all extensions may be displayed.
  • KNIME Base Chemistry Types & Nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 3.7.0

    knime
  • KNIME Core Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 3.7.0

    knime
  • KNIME Quick Forms Trusted extension

    KNIME AG, Zurich, Switzerland

    Versions 3.7.0, 3.7.1

    knime
  • KNIME XGBoost Integration Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 3.7.1

    knime
  • Schrödinger Nodes Feature Trusted extension

    Schrödinger

    Versions 4.5.11, 4.6.5, 4.6.7, 4.6.8, 4.7.0

    Schroedinger profile image
    schroedinger
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