Library for processing molecules and reactions in python way
☆52Jun 9, 2026Updated 3 weeks ago
Alternatives and similar repositories for chython
Users that are interested in chython are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Library for modeling molecules and reactions in pytorch☆18Oct 5, 2025Updated 8 months ago
- Computer-aided synthesis planning☆56Jun 18, 2026Updated 2 weeks ago
- ☆15Jan 21, 2025Updated last year
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated last year
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆55Jul 23, 2025Updated 11 months 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.
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆97Apr 13, 2026Updated 2 months ago
- This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.☆19Mar 31, 2021Updated 5 years ago
- ☆13May 21, 2023Updated 3 years ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆80Mar 16, 2026Updated 3 months ago
- Hierarchical template correction for chemical reactions☆22Aug 9, 2024Updated last year
- Chemical reaction data cleaning☆32Apr 19, 2022Updated 4 years ago
- Tools to train synthesis prediction models☆30Feb 11, 2026Updated 4 months ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Sep 21, 2024Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Package for Retrosynthetic Planning☆200Jun 25, 2026Updated last week
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- Molecular bloom filter tool☆129Mar 23, 2026Updated 3 months ago
- A Haskell library of GRaph Algorithms and Data Structures☆18Feb 3, 2023Updated 3 years ago
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆29Jul 2, 2024Updated 2 years ago
- CGRs, molecules and reactions manipulation☆51Oct 31, 2022Updated 3 years ago
- Yandex.Praktikum Data Engineering workshop materials☆12Feb 18, 2023Updated 3 years ago
- Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …☆44May 13, 2025Updated last year
- ☆15Jun 8, 2022Updated 4 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.
- [Sci. Adv. 2026] The official repository of our paper "Steering Semi-flexible Molecular Diffusion Model for Structure-Based Drug Design w…☆31May 2, 2026Updated 2 months ago
- Resources, Code, and Other things I use to teach Cheminformatics.☆180Dec 7, 2024Updated last year
- kMoL is a machine learning library for drug discovery and life sciences, with federated learning capabilities.☆64Feb 25, 2025Updated last year
- Converts clipboard content to smiles and much more☆66Jun 6, 2024Updated 2 years ago
- Code Space of SynLlama☆50Apr 11, 2026Updated 2 months ago
- Dockerized Version of the DiffDock model from MIT☆13May 22, 2023Updated 3 years ago
- ☆23Jul 25, 2024Updated last year
- Some useful RDKit functions☆234Jun 1, 2026Updated last month
- scikit-learn classes for molecular vectorization using RDKit☆205Nov 2, 2025Updated 8 months 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.
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆376Feb 13, 2026Updated 4 months ago
- Official data repository for the Open Reaction Database☆339Jun 20, 2026Updated last week
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆87Aug 5, 2024Updated last year
- Chemical formatter for Microsoft Office☆10May 17, 2020Updated 6 years ago
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆28May 7, 2026Updated last month
- ☆12Jun 14, 2025Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆82Jun 1, 2025Updated last year