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Utilities
This category contains 14 nodes.
Boltzmann Population
Calculate a Boltzmann population for selected entries and add it as a property
Entropy Calculation
This script calculates an entropy and Boltzmann-weighted energy (in kJ/mol) for multi-entries.
Generate Smarts
Generate a SMARTS pattern for each input molecule
Generate Unique Smiles
Generate unique SMILES strings for the input structures for the first output, repeated structures are listed in the second output.
Ligand Alignment
Align a set of ligand structures flexibly with torsional variation, using the best available method
RMSD
Calculate the RMSD between structures
SD Format Checker
Checks the format of input molecules in SD format
Set PDB Name
PDB Name Assignment
Volume Overlap Matrix
Calculates a matrix of overlapping volumes between structures.