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3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine., , , , , , , , , and 1 other author(s). Journal of Chemical Information and Modeling, 57 (2): 115-121 (2017)QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry., , , , , and . J. Chem. Inf. Model., 59 (7): 3191-3197 (2019)Towards FAIR protocols and workflows: The OpenPREDICT case study., , , , , , and . CoRR, (2019)Towards FAIR protocols and workflows: the OpenPREDICT use case., , , , , , and . PeerJ Comput. Sci., (2020)Reusable virtual coach for smoking cessation and physical activity coaching., , , , , , , , , and 1 other author(s). IVA, page 38:1-38:3. ACM, (2022)Spec2Vec: Improved mass spectral similarity scoring through learning of structural relationships., , , , , , and . PLoS Comput. Biol., (2021)MS2DeepScore: a novel deep learning similarity measure to compare tandem mass spectra., , , and . J. Cheminformatics, 13 (1): 84 (2021)User-friendly Composition of FAIR Workflows in a Notebook Environment., , , , , , and . K-CAP, page 1-8. ACM, (2021)