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).
Workflow
Harvest quantum descriptors
Used extensions & nodes
Created with KNIME Analytics Platform version 4.1.0 Note: Not all extensions may be displayed.
- Go to item
KNIME AG, Zurich, Switzerland
Version 3.7.0
- Go to item
KNIME AG, Zurich, Switzerland
Version 3.7.0
- Go to item
KNIME AG, Zurich, Switzerland
Versions 3.7.0, 3.7.1
- Go to item
KNIME AG, Zurich, Switzerland
Version 3.7.1
- Go to item
Schrödinger
Versions 4.5.11, 4.6.5, 4.6.7, 4.6.8, 4.7.0
Legal
By using or downloading the workflow, you agree to our terms and conditions.