PubChem OECD PFAS Larger PFAS Parts file for MetFrag

<p>This is a <a href="https://msbi.ipb-halle.de/MetFrag/">MetFrag</a> database file constructed from the "Molecule contains PFAS parts larger than CF₂/CF₃" subnode of the OECD PFAS Definition node in the <a href="https://pubchem.ncbi.nlm.nih.gov/classification/#hid=120"> PFAS and Fluorinated Organic Compounds in PubChem Tree</a> on the Classification Browser in PubChem.</p> <p>This file was constructed by downloading the node contents, selecting the columns of interest, changing the headers to MetFrag-compatible headers. Entries containing Xe, Pr, Po, Ru and W were removed; charges were also removed from formulas to avoid issues with MetFragCL.</p> <p>The construction of the tree is documented <a href="https://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false">here</a>.</p> <p>Note: PubChem authors have been removed from this version to comply with a presidential decree. This version was prepared exclusively by the remaining author.&nbsp;</p>