Schrödinger extension for KNIME Workbench version 22.214.171.124911202345 by Schrödinger
This script calculates an entropy and Boltzmann-weighted energy (in kJ/mol) for multi-entries. The user can control the temperature (in K). The energy property used is the MacroModel relative energy, detected by the regular expression "r_mmod_Relative.*Energy.*". If that property does not exist in the input structure then the relative energy property must be specified .
To use this node in KNIME, install Schrödinger Extensions for KNIME from the following update site:
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