Node Connectivity
There are 5113 nodes that can be used as predessesor
for a node with an input port of type 
Generic Port.
Assign Bond Orders
This node uses assignbondorders.py to assign double and triple bonds to structures in the workspace based on molecular geometry (bond length, bond […]
Ligand Alignment
Align a set of ligand structures flexibly with torsional variation, using the best available method
RMSD
Calculate the RMSD between structures
Generate Unique Smiles
Generate unique SMILES strings for the input structures for the first output, repeated structures are listed in the second output.
Generate Smarts
Generate a SMARTS pattern for each input molecule
Entropy Calculation
This script calculates an entropy and Boltzmann-weighted energy (in kJ/mol) for multi-entries.
Volume Overlap Matrix
Calculates a matrix of overlapping volumes between structures.
Boltzmann Population
Calculate a Boltzmann population for selected entries and add it as a property
SD Format Checker
Checks the format of input molecules in SD format
Set PDB Name
PDB Name Assignment