A curated list of resources for machine learning for small-molecule drug discovery
☆240Nov 25, 2023Updated 2 years ago
Alternatives and similar repositories for awesome-small-molecule-ml
Users that are interested in awesome-small-molecule-ml 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.☆866Mar 15, 2024Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆279Oct 26, 2024Updated last year
- Molecular Processing Made Easy.☆534May 20, 2026Updated last week
- Molecular filtering for drug discovery.☆73May 19, 2025Updated last year
- A python package for chemical space visualization.☆152Apr 6, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.☆106Feb 23, 2023Updated 3 years ago
- A curated list of Python packages related to chemistry☆1,399Sep 21, 2025Updated 8 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆69Feb 21, 2024Updated 2 years ago
- Explainer for black box models that predict molecule properties☆351Apr 1, 2026Updated last month
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- A collection of drug discovery, classification and representation learning papers with deep learning.☆42Nov 15, 2021Updated 4 years ago
- Practical Cheminformatics Tutorials☆1,247May 2, 2026Updated 3 weeks ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,006May 19, 2026Updated last week
- ☆105Feb 15, 2024Updated 2 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.
- ☆49Oct 8, 2020Updated 5 years ago
- molfeat - the hub for all your molecular featurizers☆226May 27, 2025Updated last year
- A deep learning framework for molecular docking☆918Feb 26, 2026Updated 3 months ago
- ☆17Apr 18, 2024Updated 2 years ago
- overview of datasets for ML in chemistry☆409Oct 22, 2025Updated 7 months ago
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆176Mar 26, 2026Updated 2 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆210Feb 15, 2025Updated last year
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆494Oct 27, 2024Updated last year
- Awesome De novo drugs design papers☆93Nov 21, 2023Updated 2 years 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.
- Graph neural networks for molecular machine learning: Implemented and compatible with TensorFlow and Keras.☆64Mar 9, 2026Updated 2 months ago
- Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods☆38Apr 15, 2026Updated last month
- ☆340Mar 24, 2024Updated 2 years ago
- Interactive molecule viewer for 2D structures☆254Dec 27, 2025Updated 5 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆192Jan 22, 2026Updated 4 months ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 3 years ago
- Molecule Validation and Standardization☆183Apr 16, 2020Updated 6 years ago
- Tutorial for "Advances in machine learning for molecules" (for Summer School for Machine Learning in Bioinformatics, https://cs.hse.ru/ss…☆20Aug 26, 2020Updated 5 years ago
- Some useful RDKit functions☆228Apr 30, 2026Updated 3 weeks ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆67Mar 16, 2025Updated last year
- RDKit related blog posts, notebooks, and data.☆154Jan 24, 2026Updated 4 months ago
- Extracting medicinal chemistry intuition via preference machine learning☆119Oct 31, 2023Updated 2 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆323Jan 4, 2024Updated 2 years ago
- ☆373May 24, 2025Updated last year
- Python for chemoinformatics☆111Feb 10, 2021Updated 5 years ago
- Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science☆1,248Jul 13, 2025Updated 10 months ago