moldex

A python package containing molecular descriptors, representations and other useful tools, written in JAX.

Citing moldex

In order to cite moldex you can use the following bibtex entry:

@software{moldex2023github,
  author = {Amanda Arcidiacono and Patrizia Mazzeo and Edoardo Cignoni and Lorenzo Cupellini and Benedetta Mennucci},
  title = {moldex: molecular descriptors in JAX},
  url = {https://github.com/Molecolab-Pisa/moldex},
  version = {0.1.0},
  year = {2023},
}