Licensing

This page tracks the licenses of datasets used in the training or testing of our neural network model for assigning partial charges. It also contains notes for the final license of the trained model.

Training data

Dataset	Link	License	Notes

Dataset	Link	License	Notes
enamine-10240, 50240	https://enamine.net/compound-libraries/diversity-libraries	?	Clarify terms of use
ChEMBL eps 70, ZINC eps 70	https://riniker.ethz.ch/Download.html Training Set for the Prediction of Partial Charges	Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International	Must attribute Must distribute under CC-BY-NC-SA Non-commercial
PDB		CC0 1.0 Universal (CC0 1.0) Public Domain Dedication	no copyright
NCI-250K	NCI Database Download Page		Public domain? Drug Synthesis and Chemistry Branch (DSCB) \| Developmental Therapeutics Program (DTP)
SPICE		CC0 license
OpenFF ptms			Self-generated

Model

License: data license or code?
- CC0 and MIT appear analogous