ROBERT ESI and raw data

-- 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.