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Confab - Systematic generation of diverse low-energy conformers, , , , and . Journal of Cheminformatics, 3 (1): 8+ (2011)Cinfony - combining Open Source cheminformatics toolkits behind a common interface, and . Chemistry Central Journal, (2008)Comparing structural fingerprints using a literature-based similarity benchmark., and . J. Cheminformatics, 8 (1): 36:1-36:14 (2016)MACiE (Mechanism, Annotation and Classification in Enzymes): novel tools for searching catalytic mechanisms., , , , , , , and . Nucleic Acids Res., 35 (Database-Issue): 515-520 (2007)Simultaneous feature selection and parameter optimisation using an artificial ant colony: case study of melting point prediction, , , and . CHEMISTRY CENTRAL JOURNAL, (October 2008)Testing Assumptions and Hypotheses for Rescoring Success in Protein-Ligand Docking., , and . Journal of Chemical Information and Modeling, 49 (8): 1871-1878 (2009)Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI.. J. Cheminformatics, (2012)Confab - generation of diverse low energy conformers., , and . J. Cheminformatics, 3 (S-1): 32 (2011)Re-evaluating sample efficiency in de novo molecule generation., , , and . CoRR, (2022)PYCHEM: a multivariate analysis package for python., , , , and . Bioinform., 22 (20): 2565-2566 (2006)