Materials Precursor Score: Modelling Chemists’ Intuition for the Synthetic Accessibility of Porous Organic Cage Precursors
DOI: 10.14469/hpc/8395 Metadata
Created: 2021-07-05 23:18
Last modified: 2021-08-03 16:52
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Contains all cages optimised for the paper: Materials Precursor Score: Modelling Chemists’ Intuition for the Synthetic Accessibility of Porous Organic Cages. Cages and their properties are provided as a single JSON file with cage properties and dictionaries to load cages within stk. Code available to read the extracted .json files is available at http://doi.org/10.5281/zenodo.4651403.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| cages.tar.gz | 348MB | application/gzip | Data file containing all optimised cages |
| control.tar.gz | 138MB | application/gzip | Contains optimised cages from randomly selected precursors |