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Author:
Luc T. Miaz
Summary:
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.
Latest version:
3.3.1
Required dependencies:
matplotlib
|
networkx
|
numpy
|
pandas
|
rdkit
|
scikit-learn
|
svgutils
|
tqdm
Optional dependencies:
matplotlib
|
openpyxl
|
plotly
|
pyside6
|
pytest
|
pytest-cov
|
sqlalchemy
|
umap-learn
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