Overview#
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.
Documentation#
- Release:
1.4.4
- Date:
Sep 27, 2024