How can I remove duplicates from a set of ligand-like structures?
To remove duplicates, you can use one of the following methods: • Run $SCHRODINGER/utilities/uniquesmiles. This utility has three options for handling duplicates. • Use the Unique Smiles node in Knime, which is under Schrödinger > Tools. The node has two output ports, one of which is for the duplicates. There is also a duplicates option in the node configuration. • Use the Python script “Compare ligands in different files” from the Script Center. This script has four options for structure retention.
