6 projects
PFASGroups
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.
pubchem-compounds
A Python wrapper for the PubChem PUG REST API. Provides convenient methods to retrieve chemical information using CIDs, SIDs, CAS numbers, SMILES, and InChIKeys, and to convert between chemical identifiers. Built-in rate limiting and retry logic; RDKit integration for SDF/mol retrieval.
kawow
Models for partitioning coefficients (logKow, logKoa and logKaw) from molecular structure, including model based on [Naef & Acree 2024](https://doi.org/10.3390/liquids4010011)
chowclassifier
Classification of time trends using Chow test
pyCSRML
Unofficial Python implementation of CSRML chemotype fingerprints (ToxPrint v2 and TxP_PFAS v1).
nupdf
Merge, rotate and reorder PDF/image files from a GUI or Python API
