ROBERT ESI and raw data
收藏NIAID Data Ecosystem2026-05-02 收录
下载链接：
https://zenodo.org/record/10057934
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资源简介：
-- ESI_ROBERT.pdf --
Electronic supporting information of the ROBERT manuscript.
-- ROBERT_data.zip --
These folders contain the raw inputs and outputs from the workflows presented in the ROBERT manuscript, including:
- Examples A-F from the benchmarking study (run in CESGA, 8 processors Intel Xeon Ice Lake 8352Y)
- Examples A-B from the SMILES workflows (run in DRAGO, 8-16 processors Intel Xeon Gold 6248R)
- Example of the discovery of Pd complexes (run in DRAGO, 8 processors Intel Xeon Gold 6248R)
In all cases, an SH script is provided with the script submitted to the CESGA or DRAGO HPCs.
创建时间：
2024-07-06
