Boltzmann Population

Calculate a Boltzmann population for selected entries and add it as a property. This calculates the Boltzmann energy (property 'r_user_boltz_pop') and a normalized value ('r_user_normalized_boltz_pop'). See option Treat rows separately for details on how the normalized values are computed.

Backend implementation

scripts/boltz_commandline.py
The script boltz_commandline.py is used to implement this node. This is a modified boltz.py script to allow knime to communicate using the command line to specify input and output structures instead of directly within Maestro.

Input ports

1. Type: Table
   Molecules in Maestro format
   Input data table containing molecules in Maestro format

Output ports

1. Type: Table
   Molecules in Maestro format
   Molecules in Maestro format