Partial charge datasets for machine learning

This repository contains conformation-independent AM1-BCC ELF10 charge sets Generated using the OpenEye Toolkit 2019.4.2.

Author: John Chodera john.chodera@choderalab.org

License

These datasets are licensed under the Open Data Commons Attribution License (ODC-By) v1.0 https://opendatacommons.org/licenses/by/1-0/index.html

Manifest

• environment.yml - conda environment
• datasets/ - datasets

Datasets

Under dataset/ you will find the following:

• fda/ - FDA-approved small molecules with ~1.5K molecules
• riniker/ - Riniker charge sets with ChEMBL (40K) and ZINC (90K) subsets
• pdb/ - the PDB Ligand Expo containing ~23K molecules from the PDB
• nci250k/ - The NCI250K set of small organic molecules of interest to drug discovery (~120K)