{"categories":[{"label":"Scientific/Engineering","url":"https://skillfed.io/packages/category/scientific-engineering/6"}],"enrichment":{"capability":"Standardizes and salt-strips molecular structures using ChEMBL protocols, and assesses structure quality with penalty scoring.","skillfed_tags":["chemoinformatics","molecular-curation","rdkit-wrapper"],"use_cases":["Standardize raw molecular structures before loading them into a chemical database or registry.","Extract parent compounds from salt forms or multi-component mixtures for deduplication.","Assess and flag problematic structures in a dataset with penalty scores to prioritize manual review.","Prepare chemical data for machine learning pipelines that require consistent molecular representation.","Validate chemical structures submitted by users in a web application or data portal."],"what_it_does":"ChEMBL Structure Pipeline is a molecular curation toolkit that implements the standardization and quality-checking protocols used by the ChEMBL database. It wraps RDKit to perform three main tasks: standardize molecular structures (normalize charges, aromaticity, and stereochemistry), extract parent compounds by removing salts and counterions, and assess structure quality by identifying problematic features and assigning penalty scores. The package is used to prepare chemical data for database ingestion or downstream analysis.\n\nIt's a specialized tool for chemoinformatics workflows\u2014useful when you're building a chemical database, cleaning scraped or legacy molecular data, or need to apply ChEMBL's curation rules to your own structures. The API is straightforward: pass a molblock (V2000 format) to one of three main functions and get back a standardized molblock, parent structure, or quality report.","worth_installing":"Yes, if you work with chemical structures and need ChEMBL-compatible curation. Install friction is low and the license is permissive. The main caveat is aging maintenance (263 days since last release), so if you encounter issues or need active support, you may need to fork or patch it yourself. No known vulnerabilities."},"id":"chembl-structure-pipeline","links":{"html":"https://skillfed.io/packages/chembl-structure-pipeline","md":"https://skillfed.io/packages/chembl-structure-pipeline.md","pypi":"https://pypi.org/project/chembl-structure-pipeline/"},"maintenance":{"status":"aging"},"meta":{"latest_release":"2025-11-24","license_spdx":null,"license_treatment":"permissive","name":"chembl-structure-pipeline","python_support":"unspecified","summary":"ChEMBL Structure Pipeline"},"popularity":{"monthly_downloads":194405,"position":9836,"tier":"top_15000"},"security":{"n_vulnerabilities":0},"version":"1.2.4"}