A curated list of Python packages related to chemistry
☆1,367Sep 21, 2025Updated 6 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.☆843Mar 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…☆316Feb 15, 2026Updated last month
- ⚗ A package useful for chemistry written in Python☆636Sep 22, 2025Updated 6 months ago
- Parsers and algorithms for computational chemistry logfiles☆397Updated this week
- Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry☆690Apr 20, 2023Updated 2 years ago
- Molecular Processing Made Easy.☆532Jun 10, 2024Updated last year
- Practical Cheminformatics Tutorials☆1,201Mar 8, 2026Updated 2 weeks ago
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆739Nov 26, 2023Updated 2 years ago
- Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python☆1,152Updated this week
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆283Jan 4, 2026Updated 2 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,302Updated this week
- A curated list of resources for machine learning for small-molecule drug discovery☆238Nov 25, 2023Updated 2 years ago
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆6,601Mar 2, 2026Updated 3 weeks ago
- The official sources for the RDKit library☆3,340Mar 14, 2026Updated last week
- Python module for quantum chemistry☆1,542Mar 13, 2026Updated last week
- Python wrapper for the PubChem PUG REST API.☆496Sep 8, 2025Updated 6 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆973Mar 16, 2026Updated last week
- Interactive molecule viewer for 2D structures☆251Dec 27, 2025Updated 2 months ago
- Converts an xyz file to an RDKit mol object☆298Jan 22, 2025Updated last year
- automated reaction profile generation☆199Mar 10, 2026Updated last week
- Open Babel is a chemical toolbox designed to speak the many languages of chemical data.☆1,291Mar 4, 2025Updated last year
- add-on to plotly which show molecule images on mouseover!☆262Updated this week
- Explainer for black box models that predict molecule properties☆348May 8, 2025Updated 10 months ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆836May 17, 2025Updated 10 months ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆182Mar 11, 2026Updated last week
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆301Dec 9, 2025Updated 3 months ago
- overview of datasets for ML in chemistry☆394Oct 22, 2025Updated 5 months ago
- Curated list of known efforts in materials informatics, i.e. in modern materials science☆495Aug 28, 2025Updated 6 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆481Mar 12, 2026Updated last week
- The chemistry library you were waiting for☆219Jun 8, 2023Updated 2 years ago
- Semiempirical Extended Tight-Binding Program Package☆765Jan 30, 2026Updated last month
- Open Drug Discovery Toolkit☆462Dec 13, 2022Updated 3 years ago
- A Python package for calculating molecular features☆219Mar 6, 2026Updated 2 weeks ago
- ML4Chem: Machine Learning for Chemistry and Materials☆100Dec 9, 2024Updated last year
- a molecular descriptor calculator☆463Feb 7, 2024Updated 2 years ago
- Deep learning for molecules and materials book☆722Feb 21, 2026Updated last month
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆452Dec 15, 2025Updated 3 months ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆160Feb 7, 2026Updated last month
- ChemML is a machine learning and informatics program suite for the chemical and materials sciences.☆172Dec 6, 2025Updated 3 months ago