CANOPUS dataset filtered with NeurIPS MS/MS structures
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The 4,175,091 CANOPUS structures (https://doi.org/10.1038/s41587-020-0740-8) were filtered by a hit (MCES-distance <= 2) to a structure of the NeurIPS MS/MS dataset (https://zenodo.org/doi/10.5281/zenodo.11210205). 2304 structures from the CANOPUS dataset did not have SMILES and were excluded. The MS/MS-dataset structures were PubChem-standardized with 3 compounds failing standardization.
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Zenodo创建时间：
2024-05-18
