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