A curated list of Python packages related to chemistry
☆1,437Sep 21, 2025Updated 11 months ago
Alternatives and similar repositories for awesome-python-chemistry
Users that are interested in awesome-python-chemistry are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A curated list of Cheminformatics libraries and software.☆880Mar 15, 2024Updated 2 years ago
- Scientific Computing for Chemists with Python is a free book for teaching basic coding skills to chemists using Python, Jupyter notebooks…☆336Aug 23, 2026Updated last week
- ⚗ A package useful for chemistry written in Python☆657Aug 18, 2026Updated 2 weeks ago
- Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry☆707Apr 20, 2023Updated 3 years ago
- Parsers and algorithms for computational chemistry logfiles☆424Updated this week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Molecular Processing Made Easy.☆546May 20, 2026Updated 3 months ago
- Practical Cheminformatics Tutorials☆1,303Aug 22, 2026Updated last week
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆752Nov 26, 2023Updated 2 years ago
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,217Updated this week
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆289Jan 4, 2026Updated 7 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,443Aug 21, 2026Updated last week
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆6,969Aug 20, 2026Updated last week
- A curated list of resources for machine learning for small-molecule drug discovery☆242Nov 25, 2023Updated 2 years ago
- The official sources for the RDKit library☆3,572Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Python module for quantum chemistry☆1,662Updated this week
- Python wrapper for the PubChem PUG REST API.☆514Sep 8, 2025Updated 11 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,058Updated this week
- Converts an xyz file to an RDKit mol object☆304Jan 22, 2025Updated last year
- automated reaction profile generation☆211Mar 10, 2026Updated 5 months ago
- Interactive molecule viewer for 2D structures☆257Dec 27, 2025Updated 8 months ago
- Open Babel is a chemical toolbox designed to speak the many languages of chemical data.☆1,378Aug 18, 2026Updated last week
- add-on to plotly which show molecule images on mouseover!☆263Mar 17, 2026Updated 5 months ago
- A Python package for calculating molecular features☆236Aug 7, 2026Updated 3 weeks ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Explainer for black box models that predict molecule properties☆355Apr 1, 2026Updated 4 months ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆862May 17, 2025Updated last year
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆200Updated this week
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆352Jun 16, 2026Updated 2 months ago
- overview of datasets for ML in chemistry☆421Oct 22, 2025Updated 10 months ago
- The chemistry library you were waiting for☆221Jun 8, 2023Updated 3 years ago
- Curated list of known efforts in materials informatics, i.e. in modern materials science☆528Mar 24, 2026Updated 5 months ago
- Open Drug Discovery Toolkit☆470Dec 13, 2022Updated 3 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆536Aug 1, 2026Updated 3 weeks ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Semiempirical Extended Tight-Binding Program Package☆837Aug 17, 2026Updated 2 weeks ago
- EPFL CH-457 "AI for chemistry"☆290Apr 3, 2026Updated 4 months ago
- ML4Chem: Machine Learning for Chemistry and Materials☆102Dec 9, 2024Updated last year
- a molecular descriptor calculator☆479Feb 7, 2024Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆196Updated this week
- ChemML is a machine learning and informatics program suite for the chemical and materials sciences.☆180Updated this week
- Deep learning for molecules and materials book☆750Feb 21, 2026Updated 6 months ago