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ur-whitelab/chemcrow-public

⭐ 955 Python added to this list on 2025-04-19 repository created 2023-06-04

ChemCrow is an open-source software package designed to address complex, reasoning-intensive tasks in chemistry by integrating large language models with specialized chemical tools and databases. It leverages Langchain to orchestrate a suite of chemistry-related functionalities, including molecular property calculations, retrosynthetic planning, reaction product prediction, and literature question answering. The package incorporates well-known chemical informatics tools such as RDKit for molecular manipulation and analysis, and accesses chemical databases like PubChem and Chem-space to enrich its knowledge base. ChemCrow also integrates paper-qa for querying scientific literature, enhancing its ability to provide accurate and contextually relevant chemical information. The project supports interaction with advanced language models like GPT-4, enabling users to pose complex chemical questions and receive detailed, informed responses. It offers flexibility in deployment, allowing users to either rely on external APIs such as RXN4Chem for retrosynthesis and reaction prediction or self-host these services using provided Docker images, which can improve performance and reduce dependency on external API keys. ChemCrow is accessible via Python, with straightforward installation through pip and simple API key configuration for OpenAI and optional Serp API usage. The project is actively maintained and tested, with continuous integration workflows ensuring reliability. It is also available as a demo on HuggingFace Spaces, allowing users to try its capabilities interactively. The package is grounded in academic research, with a published paper detailing its design and capabilities, and encourages citation for scholarly use. While the current public version does not include all tools described in the original paper due to API restrictions, it remains a powerful resource for chemists and researchers seeking to augment large language models with domain-specific chemical knowledge and tools.

https://github.com/ur-whitelab/chemcrow-public

apichem-spacechemcrowchemical-databaseschemical-informaticschemical-toolschemistrydockergpt-4huggingfacelangchainlarge-language-modelsmolecular-weightopen-sourcepaper-qapubchempythonrdkitreaction-predictionretrosynthesisrxn4chemscientific-literature