PubChem OECD PFAS Larger PFAS Parts file for MetFrag
Description
This is a MetFrag database file constructed from the "Molecule contains PFAS parts larger than CF2/CF3" subnode of the OECD PFAS Definition node in the PFAS and Fluorinated Organic Compounds in PubChem Tree on the Classification Browser in PubChem. This file was constructed by downloading the node contents, selecting the columns of interest, changing the headers to MetFrag-compatible headers and adding exact mass, PubMed ID (PMID) counts and patent counts to the file (via this package). Entries containing Xe and Pr were removed; charges were also removed from formulas to avoid issues with MetFragCL. The construction of the tree is documented here.
Resources
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0 |
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http://data.europa.eu/88u/dataset/oai-zenodo-org-7750267 |
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http://data.europa.eu/88u/dataset/oai-zenodo-org-7750267 |