{"repo":"asiomchen/molalchemy","free":true,"listed":false,"github":"https://github.com/asiomchen/molalchemy","clone":"git clone https://github.com/asiomchen/molalchemy.git","description":"Cheminformatic extension for SQLAlchemy","language":"Python","stars":18,"topics":["cheminformatics","chemistry","database","sqlalchemy"],"license":"Apache-2.0","category":"databases-storage","readme_excerpt":"molalchemy - Making chemical databases as easy as regular databases! 🧪✨ Extensions for SQLAlchemy to work with chemical cartridges molalchemy provides seamless integration between python and chemical databases, enabling powerful chemical structure storage, indexing, and querying capabilities. The library supports popular chemical cartridges (Bingo PostgreSQL & RDKit PostgreSQL) and provides a unified API for chemical database operations. This project was originally supposed to be a part of RDKit UGM 2025 hackathon, but COVID had other plans for me. Currently it is in alpha stage as a proof of concept. Contributions are welcome! 🚀 Features - Chemical Data Types : Custom SQLAlchemy types for molecules, reactions and fingerprints - Chemical Cartridge Integration : Support for Bingo and RDKit PostgreSQL cartridges - Substructure Search : Efficient substructure and similarity searching - Chemical Indexing : High-performance chemical structure indexing - Input Validation : Molecules and reactions are validated before being sent to the database - Similarity Threshold Management : Get/set Tanimoto and Dice thresholds with a context manager - Alembic Integration : Automatic handling of extensions, types, and indexes in database migrations - Typing Helpers : Protocol helpers for precise comparator autocomplete and result types - Easy Integration : Drop-in replacement for standard SQLAlchemy types 📦 Installation Using pip From source Prerequisites - Python 3.10-3.14 - SQLAlchemy 2.0+","default_branch":null,"files":null,"tree":[],"storefront":"/r/asiomchen","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/asiomchen/molalchemy/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}