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