A curated list of Cheminformatics libraries and software.
☆869Mar 15, 2024Updated 2 years ago
Alternatives and similar repositories for awesome-cheminformatics
Users that are interested in awesome-cheminformatics 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 Python packages related to chemistry☆1,401Sep 21, 2025Updated 8 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,024Updated this week
- Molecular Processing Made Easy.☆538May 20, 2026Updated 3 weeks ago
- Practical Cheminformatics Tutorials☆1,267May 2, 2026Updated last month
- A Highly Opinionated List of Open Source Cheminformatics Resources☆198Nov 19, 2020Updated 5 years ago
- 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.
- A curated list of resources for machine learning for small-molecule drug discovery☆241Nov 25, 2023Updated 2 years ago
- Some useful RDKit functions☆235Jun 1, 2026Updated 2 weeks ago
- Interactive molecule viewer for 2D structures☆254Dec 27, 2025Updated 5 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆504Updated this week
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆197Jan 27, 2022Updated 4 years ago
- add-on to plotly which show molecule images on mouseover!☆263Mar 17, 2026Updated 3 months ago
- Python for chemoinformatics☆111Feb 10, 2021Updated 5 years ago
- Open Drug Discovery Toolkit☆465Dec 13, 2022Updated 3 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆281Oct 26, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- The official sources for the RDKit library☆3,474Updated this week
- OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research☆746Nov 26, 2023Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆290Jun 3, 2026Updated 2 weeks ago
- Explainer for black box models that predict molecule properties☆352Apr 1, 2026Updated 2 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,390Updated this week
- Python wrapper for the PubChem PUG REST API.☆504Sep 8, 2025Updated 9 months ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 10 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆207May 12, 2026Updated last month
- Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology☆6,802Jun 9, 2026Updated last 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.
- Facilitates searching, screening, and organizing large chemical databases☆176Mar 1, 2024Updated 2 years ago
- Python for chemoinformatics☆235Jun 26, 2021Updated 4 years ago
- Enable cheminformatics and quantum chemistry☆78Updated this week
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆167Sep 9, 2025Updated 9 months ago
- Molecule Validation and Standardization☆186Apr 16, 2020Updated 6 years ago
- ☆90Jan 29, 2022Updated 4 years ago
- Tutorials to learn how to work with the RDKit☆308Mar 19, 2023Updated 3 years ago
- A tool for retrosynthetic planning☆852Apr 13, 2026Updated 2 months ago
- Example implementations of common machine learning projects in chemistry.☆184Feb 17, 2026Updated 4 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting f…☆278Oct 30, 2023Updated 2 years ago
- EPFL CH-457 "AI for chemistry"☆278Apr 3, 2026Updated 2 months ago
- RDKit related blog posts, notebooks, and data.☆155Jan 24, 2026Updated 4 months ago
- ☆38Feb 14, 2022Updated 4 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆376Feb 13, 2026Updated 4 months ago
- Open Babel is a chemical toolbox designed to speak the many languages of chemical data.☆1,343Jun 11, 2026Updated last week
- Simple package for fast molecular similarity searches☆173Mar 11, 2026Updated 3 months ago