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Updated DOI for 1.1.2 (#57)
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peastman authored Nov 21, 2022
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This repository contains scripts and data files used in the creation of the SPICE dataset. It does not contain the
dataset itself. That is available from Zenodo:

[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.7258940.svg)](https://doi.org/10.5281/zenodo.7258940)
[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.7338495.svg)](https://doi.org/10.5281/zenodo.7338495)

SPICE (Small-Molecule/Protein Interaction Chemical Energies) is a collection of quantum mechanical data for
training potential functions. The emphasis is particularly on simulating drug-like small molecules interacting
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