Datasets associated with "Improving Small Molecule Force Fields by Identifying and Characterizing Small Molecules with Inconsistent Parameters"
| Main Authors: | Ehrman, Jordan N., Lim, Victoria T., Bannan, Caitlin C., Thi, Nam, Kyu, Daisy Y., Mobley, David L. |
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| Format: | info dataset |
| Terbitan: |
, 2020
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| Subjects: | |
| Online Access: |
https://zenodo.org/record/3995059 |
Daftar Isi:
- This provides associated datasets for a paper/preprint forthcoming soon, by Ehrman et al., "Improving small molecule force fields by identifying and characterizing small molecules with inconsistent parameters". A poster describing an earlier portion of the work is available at https://doi.org/10.5281/zenodo.3385278. The AllMolsAllData.csv.gz file provides a Pandas dataframe for the full set of molecules considered, as described in the paper, whereas the 25andunderarchive.tar.gz provides optimized geometries for 265,847 molecules with four or more difference flags.