https://pypi.org/project/pfasgroups/ Recent updates to the Python Package Index for PFASGroups en https://pypi.org/project/pfasgroups/3.3.1/ A comprehensive cheminformatics package for automated detection, classification, and analysis of halogenated substances, with a focus on per- and polyfluoroalkyl substances (PFAS). Combines SMARTS pattern matching, molecular formula constraints, and graph-based pathfinding to identify 119 groups. Supports creations of embeddings with graph metrics for Machine Learning workflows. luc@miaz.ch Tue, 05 May 2026 13:17:41 GMT https://pypi.org/project/pfasgroups/3.2.2/ A comprehensive cheminformatics package for automated detection, classification, and analysis of halogenated substances, with a focus on per- and polyfluoroalkyl substances (PFAS). Combines SMARTS pattern matching, molecular formula constraints, and graph-based pathfinding to identify 119 groups. Supports creations of embeddings with graph metrics for Machine Learning workflows. luc@miaz.ch Thu, 02 Apr 2026 22:28:47 GMT https://pypi.org/project/pfasgroups/2.2.3/ A comprehensive cheminformatics package for automated detection, classification, and analysis of per- and polyfluoroalkyl substances (PFAS). Combines SMARTS pattern matching, molecular formula constraints, and graph-based pathfinding to identify 55 PFAS group classifications (28 OECD-defined groups and 27 generic categories) with fluorinated chain length determination. luc@miaz.ch Thu, 02 Apr 2026 22:24:53 GMT