autodE is a Python module designed for the automated generation of reaction profiles as fast as possible. Profiles are generated using a double-ended search form reactant(s) and product(s) given as 1D SMILES or 3D structures. Functionality for conformational sampling (RR algorithm) and transition state finding (NEB, CI-NEB, adapt.) is also available.
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.. toctree:: :maxdepth: 1 install quickstart config reference/index troubleshooting examples/index changelog dev/index citation Paper <https://doi.org/10.1002/anie.202011941>