Exploring Conformer Search Workflows Using OpenBabel, Hierarchical Clustering, and Quantum Chemical Optimizations: A Workflow Study Including Oligothiophenes and Y6

Journal of Chemical Information and Modeling 2026

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Authors: Anna Elmanova, Martin Presselt

DOI: 10.1021/acs.jcim.6c00490

Cited by: 1

References: 116

Abstract

parameters and developing reliable workflows for conformer identification through hierarchical clustering and DFT-based refinement.

Machine Learning in Materials Science Computational Drug Discovery Methods Scientific Computing and Data Management

References 116