Auto3D is a Python package for generating low-energy conformers from SMILES/SDF. Over the development process, we also added the APIs for computing single point energies, optimizing geometries, find stable tautomers. Auto3D can be imported as a Python library, or be excuted from the terminal.
Please check out the information at documentation, including installation, usage, API and citation.
- Jupyter notebook examples can be found here
- To-do list for improvement and new features can be found here. You are welcomed to share your thoughts.
- Bugs go to the issues
- AIMNet2: The default model in Auto3D is AIMNet2 since 2.2.1. If you specify optimizing_engine="AIMNET", it actually uses AIMNet2. The old AIMNet model has been deprecated since Auto3D 2.2.1, and every call to “AIMNET” refers to the AIMNet2 model.