The data is released under the CC-BY-NC-ND license. Under this license users may download and distribute the unmodified data (with proper reference), but may not use it commercially.
There are 4 datasets available for download:
1. PMechRP Datasets
Includes all train/val/test data splits, the ORD USPTO dataset, and the human benchmark pathway dataset from the PMechRP paper. The pathway files include the pathway search results with plausibility analysis.
Preprint available on arXiv: "Interpretable Deep Learning for Polar Mechanistic Reaction Prediction".
2. PMechRP Model Checkpoints
Contains model checkpoints used in the PMechRP paper.
3. Proton Transfer Dataset
Contains all 48M proton transfer steps and supporting files used to generate reactions.
Preprint available on ChemRxiv: "A Data Set of Plausible Proton Transfer Steps for Arrow-Pushing Mechanisms".
4. PMechDB Dataset
Includes all datasets associated with the JCIM manuscript:
"PMechDB: A Public Database of Elementary Polar Reaction Steps".
Select a dataset below and submit your request to download.