RDKit Made Idiomatic for Rust
☆28Aug 1, 2026Updated last week
Alternatives and similar repositories for rdkit
Users that are interested in rdkit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Rust wrapper for the RDKit using CFFI☆16Jul 17, 2026Updated 3 weeks ago
- A cheminformatics toolkit for Rust.☆76Jun 12, 2021Updated 5 years ago
- Reference implementation for the Balsa molecular line notation.☆21Apr 18, 2024Updated 2 years ago
- ☆18Updated this week
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 4 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A Rust implementation of the LightDock macromolecular docking software☆31Apr 19, 2024Updated 2 years ago
- A Fast Chemical Graph Generator☆98Mar 5, 2026Updated 5 months ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 5 months ago
- ☆17Jul 20, 2022Updated 4 years ago
- Primitives for reading and writing the SMILES language in Rust.☆27Sep 9, 2022Updated 3 years ago
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- MOlecule fRagmenTAtion fRamework☆30Updated this week
- Code for the article "Benchmarking Pretrained Molecular Embedding Models For Molecular Representation Learning" https://arxiv.org/abs/250…☆18Sep 7, 2025Updated 11 months ago
- ☆33May 30, 2023Updated 3 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.
- Calculate Böttcher score on small molecules (doi.org/10.1021/acs.jcim.5b00723)☆15Sep 20, 2024Updated last year
- PIDGINv4☆13Mar 15, 2022Updated 4 years ago
- Machine learning workflows for the OpenADMET project☆55Aug 3, 2026Updated last week
- An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings☆13Feb 1, 2025Updated last year
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13May 22, 2013Updated 13 years ago
- Documenting a subset of the SMILES language.☆13Jun 23, 2022Updated 4 years ago
- The official codebase of peptidy, a peptide processing tool for machine learning.☆38Apr 25, 2025Updated last year
- ☆11Nov 30, 2024Updated last year
- Mordred port in cpp☆57Feb 27, 2025Updated last year
- 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 simple decorator to cache the results of computationally heavy functions☆32Sep 20, 2024Updated last year
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆15Jan 25, 2024Updated 2 years ago
- Javascript Reaction Editor and Cheminformatics Library☆14Jun 13, 2011Updated 15 years ago
- ☆10Dec 4, 2021Updated 4 years ago
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Nov 25, 2015Updated 10 years ago
- Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)☆18Aug 5, 2024Updated 2 years ago
- Read and write tensorboard data using Rust☆23Feb 4, 2024Updated 2 years ago
- ☆20Jun 14, 2026Updated last month
- Pairwise Controlled Manifold Approximation (PaCMAP) for dimensionality reduction☆23Feb 3, 2026Updated 6 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- A purely functional cheminformatics toolkit written in Scala☆16Jun 7, 2013Updated 13 years ago
- a *biosynformatic* fingerprint to explore natural product distance and diversity☆25Aug 30, 2025Updated 11 months ago
- The tools that constitute a nontargeted LCMS metabolomics data processing pipeline, created and used by the Broad Institute Metabolomics …☆15Jun 24, 2026Updated last month
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆22Aug 15, 2025Updated 11 months ago
- Python implementation of the DHLLDV slurry transport framework☆12Jun 16, 2026Updated last month
- protein utilities in Rust☆34Jul 19, 2026Updated 3 weeks ago
- rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…☆73Jul 1, 2026Updated last month