Sebastian Raschka • 2/23/2014

Using OpenEye software for substructure alignments

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This article provides a detailed tutorial on performing substructure-based molecular alignments using OpenEye software. It covers extracting substructures, converting them to SMILES strings, running the OEChem RMSD tool, and automating workflows with Python scripts for aligning target molecules to a query and overlaying low-energy conformers.

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#Openeye #Substructure Alignment #Cheminformatics

Using OpenEye software for substructure alignments

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