The home of the SMARTS-RX project
☆40Aug 19, 2026Updated last month
Alternatives and similar repositories for smartsrx
Users that are interested in smartsrx are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Deterministic classification, naming, and analysis of chemical reactions☆56Aug 10, 2026Updated last month
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Computer-aided synthesis planning☆61Updated this week
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆49Mar 2, 2021Updated 5 years ago
- [JCIM'25] AccFG: Functional Group Extraction and Molecular Structure Comparison☆31Jul 30, 2026Updated last month
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Synthesis generative model☆48Apr 24, 2025Updated last year
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆29Jul 2, 2024Updated 2 years ago
- Quick and dirty protonation☆18Jun 15, 2022Updated 4 years ago
- Cloud-based molecular docking for everyone☆12Jul 1, 2024Updated 2 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
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆101Updated this week
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 4 years ago
- Data and model repository for the ASKCOS application☆16Feb 24, 2022Updated 4 years ago
- Package for Retrosynthetic Planning☆210Aug 20, 2026Updated 3 weeks 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.
- ☆23Nov 10, 2020Updated 5 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆214Aug 12, 2021Updated 5 years ago
- SMARTS: 'regular expressions' for chemical structures☆24Jun 21, 2018Updated 8 years ago
- Molecular Library Toolbox☆69Apr 27, 2026Updated 4 months ago
- Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring syste…☆13May 25, 2020Updated 6 years ago
- NMT based SMILES to IUPAC Translator☆20Jul 16, 2025Updated last year
- Repository for the EMNLP 2023 Demo Paper "Reaction Miner: An Integrated System for Chemical Reaction Extraction from Textual Data"☆19Jan 27, 2025Updated last year
- Extract structure-functions from data using XAI and LLMs☆27Jan 20, 2025Updated last year
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- Implementation of reaction condition prediction with Parrot☆25Nov 16, 2023Updated 2 years ago
- [ACL 2024] ReactXT: Understanding Molecular “Reaction-ship” via Reaction-Contextualized Molecule-Text Pretraining. by Zhiyuan Liu*, Yaoru…☆31Sep 3, 2024Updated 2 years ago
- Implementation of SCINS☆17Nov 6, 2024Updated last year
- A python package for chemical space visualization.☆155Aug 20, 2026Updated 3 weeks ago
- ☆40Feb 20, 2026Updated 6 months ago
- ☆18Sep 16, 2024Updated 2 years ago
- Multiple Optimized Specialists for AI-Driven Chemical Predictions☆114Feb 3, 2026Updated 7 months ago
- An automated framework for generating optimized partial charges for molecules☆40Aug 10, 2026Updated last month
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆64Jun 30, 2025Updated last year
- Tutorial for Graph Neural Network at APBJC 2024.☆12Apr 21, 2025Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year
- Converts clipboard content to smiles and much more☆65Jun 6, 2024Updated 2 years ago
- Library for modeling molecules and reactions in pytorch☆17Jul 5, 2026Updated 2 months ago
- ☆21Jul 10, 2026Updated 2 months ago
- This repository contains a reaction condition selector.☆17Mar 19, 2025Updated last year