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Curation of a list of chemicals in biosolids from EPA National Sewage Sludge Surveys & Biennial Review Reports
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Chemistry-informed Macromolecule Graph Representation for Similarity Computation, Unsupervised and Supervised Learning
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2022 Mach. Learn.: Sci. Technol. 3 015028
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Expanding DP4: application to drug compounds and automation.
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Get Your Atoms in Order–An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm.
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Identifying natural compounds as multi-target-directed ligands against Alzheimer’s disease: an in silico approach.
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Ambure, Pravin; Bhat, Jyotsna; Puzyn, Tomasz; Roy, Kunal
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