Auto-QChem
Others
an automated workflow for the generation and storage of DFT calculations for organic molecules.
Source attribution
- Awesome Cheminformatics — github.com/princetonuniversity/auto-qchem
Related resources
The eiR package provides utilities for accelerated structure similarity searching of very large small molecule data sets using an embedding and indexing approach.
Python-centric Cookiecutter for Molecular Computational Chemistry Packages by [MolSSL](https://molssi.org/)