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MACiE (Mechanism, Annotation and Classification in Enzymes): novel tools for searching catalytic mechanisms., , , , , , , and . Nucleic Acids Research, 35 (Database-Issue): 515-520 (2007)Comparing structural fingerprints using a literature-based similarity benchmark., and . J. Cheminformatics, 8 (1): 36:1-36:14 (2016)Confab - Systematic generation of diverse low-energy conformers., , , , and . J. Cheminformatics, (2011)Book Review of Gnuplot in Action.. Journal of Chemical Information and Modeling, 48 (10): 2095 (2008)Random Forest Models To Predict Aqueous Solubility., , , and . Journal of Chemical Information and Modeling, 47 (1): 150-158 (2007)De novo design of molecular wires with optimal properties for solar energy conversion., , and . J. Cheminformatics, 3 (S-1): 14 (2011)Open Babel: An open chemical toolbox., , , , , and . J. Cheminformatics, (2011)What compound should I make next? Using Matched Molecular Series for prospective medicinal chemistry., , and . J. Cheminformatics, 6 (S-1): 5 (2014)cclib: A library for package-independent computational chemistry algorithms., , and . Journal of Computational Chemistry, 29 (5): 839-845 (2008)Userscripts for the Life Sciences., , , , , , and . BMC Bioinformatics, (2007)