Note: This is a mirrored and specifically preprocessed version of the GEOM dataset (Drugs subset), originally created by Simon Axelrod and Rafael Gómez-Bombarelli. All credit for the original conformational sampling and DFT calculations goes to the original authors. This repository exists to guarantee availability and exact reproducibility for downstream machine learning projects.
The Geometric Ensemble… See the full description on the dataset page:
https://huggingface.co/datasets/raulsofia/geom_drugs.
