Utilities

This category contains 13 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.

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.