6 projects
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)
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.
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
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.
