{"categories":[{"label":"Scientific/Engineering","url":"https://skillfed.io/packages/category/scientific-engineering/8"}],"enrichment":{"capability":"PaDELPy wraps the PaDEL-Descriptor Java engine to compute molecular descriptors and fingerprints from chemical structures in SMILES, MDL MolFile, and SDF formats.","skillfed_tags":["cheminformatics","molecular-descriptors","java-wrapper"],"use_cases":["Calculate molecular descriptors for machine learning pipelines in drug discovery or materials science","Batch-process SMILES strings or structure files to extract chemical fingerprints for similarity searches","Generate both 2D and 3D descriptors with optional tautomer standardization and aromaticity detection","Export descriptor results to CSV for downstream analysis in data science workflows","Parallelize descriptor computation across multiple molecules using the threads parameter"],"what_it_does":"PaDELPy is a thin Python wrapper around the PaDEL-Descriptor Java engine, a well-established tool for computing molecular descriptors and fingerprints. It exposes PaDEL's command-line interface through Python functions, allowing you to calculate chemical features from SMILES strings, MDL MolFiles, and SDF files without needing to invoke the CLI directly.\n\nThe package bundles the PaDEL JAR and dependencies, so no separate download is needed. It provides high-level helpers (`from_smiles`, `from_mdl`, `from_sdf`) that return descriptor values as dictionaries or lists of dictionaries, plus a lower-level `padeldescriptor` function for direct CLI control. It has no Python dependencies beyond the standard library, but requires a Java 8+ runtime on your system PATH.","worth_installing":"Yes, if you need PaDEL-Descriptor's specific descriptor set and have Java 8+ available. The package is actively maintained, has no Python dependencies, and integrates cleanly into cheminformatics workflows. Install it if you're already committed to PaDEL's descriptor types; if you're exploring alternatives, consider RDKit or Mordred first, as they have different descriptor engines and dependency profiles."},"id":"padelpy","links":{"html":"https://skillfed.io/packages/padelpy","md":"https://skillfed.io/packages/padelpy.md","pypi":"https://pypi.org/project/padelpy/"},"maintenance":{"status":"active"},"meta":{"latest_release":"2026-07-22","license_spdx":null,"license_treatment":"permissive","name":"padelpy","python_support":"supports_current","summary":"A Python wrapper for PaDEL-Descriptor software"},"popularity":{"monthly_downloads":92235,"position":13465,"tier":"top_15000"},"security":{"n_vulnerabilities":0},"version":"0.1.17"}