Using quantum chemical computation to find important reactions without requiring human intuition.
☆18May 9, 2018Updated 7 years ago
Alternatives and similar repositories for AutomaticReactionDiscovery
Users that are interested in AutomaticReactionDiscovery are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- code for single-ended and double-ended molecular GSM☆67Feb 21, 2026Updated last month
- Python program for aggregation and reaction☆23Oct 6, 2024Updated last year
- Natural-orbital Functional based on PySCF☆10Aug 27, 2024Updated last year
- A Python implementation of the direct MaxFlux method for transition state search☆38Jan 30, 2026Updated 2 months ago
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated last week
- ☆16Sep 30, 2024Updated last year
- ☆18Jul 29, 2024Updated last year
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Oct 4, 2024Updated last year
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- Hierarchical template correction for chemical reactions☆21Aug 9, 2024Updated last year
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆132Feb 11, 2026Updated last month
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆92Feb 9, 2026Updated 2 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Dec 8, 2020Updated 5 years ago
- Dashboard for LLM Drug Discovery Challenge.☆14Sep 6, 2023Updated 2 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- ☆38Dec 2, 2025Updated 4 months ago
- TChem - A Software Toolkit for the Analysis of Complex Kinetic Models☆68Aug 29, 2025Updated 7 months ago
- A Chrome extension to add Sci-HUB or Lib-Gen download icons to every DOI-link on the page, with various other small changes to make scien…☆20Oct 9, 2023Updated 2 years ago
- Website documentation for the VeloxChem program.☆17Apr 3, 2026Updated last week
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆23Feb 1, 2022Updated 4 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- A python library for the analysis of chemical reaction networks.☆22Oct 21, 2022Updated 3 years ago
- Repository for Chemical Perception Sampling Tools☆21Aug 13, 2024Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- Thermal and photochemical reaction path optimization and discovery☆73May 11, 2024Updated last year
- Tool for mining structure-property relationships from chemical datasets☆16Jan 17, 2026Updated 2 months ago
- ☆11Apr 22, 2024Updated last year
- Quantum Chemistry Web Platform☆75Mar 20, 2026Updated 2 weeks ago
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆26Aug 26, 2022Updated 3 years ago
- A lightweight, 3D molecular viewer for JavaScript and PureScript applications.☆21Mar 5, 2023Updated 3 years ago
- 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.
- Data repository for pkasolver☆12Mar 28, 2022Updated 4 years ago
- A top-level, user-focused, conglomerate repo for the NWChemEx project.☆17Dec 11, 2025Updated 3 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 6 months ago
- ☆13Jul 13, 2019Updated 6 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 4 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆47May 31, 2024Updated last year