awesome-python-chemistry
A curated list of awesome Python frameworks, libraries, software, and resources for chemistry and cheminformatics.
What is awesome-python-chemistry?
Awesome Python Chemistry is a curated directory of Python packages, libraries, frameworks, and resources specifically tailored for chemistry and cheminformatics applications. It organizes tools for computational chemistry, molecular modeling, data analysis, machine learning, simulations, and visualization into a single, accessible list. The project helps researchers, developers, and students quickly find the right Python tools for chemical problems without scouring scattered sources.
Chemists, materials scientists, computational researchers, and developers working in drug discovery, molecular modeling, or cheminformatics who want to leverage Python for scientific computing and data analysis.
It saves significant time by aggregating and categorizing specialized chemistry tools in one place, following the trusted Awesome list format. Unlike generic Python lists, it focuses exclusively on chemistry-related resources, ensuring relevance and quality for scientific workflows.
Overview
A curated list of Python packages related to chemistry
Use Cases
Best For
- Finding Python libraries for quantum chemistry calculations
Related Projects
Found a gem we're missing?
Open-Awesome is built by the community, for the community. Submit a project, suggest an awesome list, or help improve the catalog on GitHub.
