Datasets associated with "Improving Small Molecule Force Fields by Identifying and Characterizing Small Molecules with Inconsistent Parameters"
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下载链接：
https://zenodo.org/record/3995058
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资源简介：
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.
创建时间：
2020-12-17
