MetSim: Integrated Programmatic Access and Pathway Management for Xenobiotic Metabolism Simulators
With exception of metabolic simulations performed using TIMES (version 2.31.2.82), all work was performed using Python (version 3.10.4) run with IPython (version 8.4.0) in JupyterLab (version 3.3.2). The Toolbox API (OECD Toolbox version 4.5 with Service Pack 1 update, API version 6), and BioTransformer (Wishart Lab, …