The database of chemical parameters used with Reaction Mechanism Generator
☆120Updated this week
Alternatives and similar repositories for RMG-database
Users that are interested in RMG-database are comparing it to the libraries listed below
Sorting:
- Python version of the amazing Reaction Mechanism Generator (RMG).☆498Updated this week
- ARC - Automatic Rate Calculator☆48Updated this week
- The amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms☆89Feb 18, 2026Updated last week
- A Django-powered website for Reaction Mechanism Generator (RMG)☆22Nov 12, 2025Updated 3 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Jan 9, 2026Updated last month
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆29Apr 9, 2025Updated 10 months ago
- Automated reaction pathway search for gas-phase molecules☆60Nov 8, 2025Updated 3 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆19Dec 8, 2020Updated 5 years ago
- Search/browse interface and APIs for the Open Reaction Database☆23Feb 17, 2026Updated last week
- A Python library designed to swiftly and effortlessly obtain the UNIFAC-like groups from molecules by their names and subsequently integr…☆29Oct 24, 2025Updated 4 months ago
- Thermal and photochemical reaction path optimization and discovery☆72May 11, 2024Updated last year
- Library for chemical kinetics in homogeneous or isotropically symmetric inhomogenous systems.☆15May 6, 2023Updated 2 years ago
- The Tandem Tool (T3) for automated chemical kinetic model development☆14Feb 15, 2026Updated last week
- Fast Molecular Property Prediction with mordredcommunity☆57Dec 12, 2025Updated 2 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆90Feb 9, 2026Updated 2 weeks ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- Simulate experimental data and optimize chemical kinetics mechanisms with this GUI-based application☆35Jan 12, 2026Updated last month
- A Python library for solution chemistry☆73Feb 17, 2026Updated last week
- Python interface to the ChemKED database format☆17Jul 31, 2024Updated last year
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 7 years ago
- Chemical equilibrium for electrolytes system in pure python.☆27Mar 29, 2022Updated 3 years ago
- This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…☆83Nov 13, 2025Updated 3 months ago
- Project to create a curated chemical metadata (structures, names, synonyms, formulas) database under git revision control based on existi…☆19Dec 11, 2024Updated last year
- Quick tools for materials chemistry☆19May 29, 2024Updated last year
- Hierarchical template correction for chemical reactions☆20Aug 9, 2024Updated last year
- Template-free prediction of organic reaction outcomes☆161Oct 10, 2019Updated 6 years ago
- ☆21Dec 1, 2025Updated 2 months ago
- Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.☆13Oct 4, 2021Updated 4 years ago
- A Code for Evaluating the IAPWS-95 Equation-of-State Model for Water☆11Jul 30, 2020Updated 5 years ago
- A reinforcement learning library for material and molecule optimization☆32Apr 4, 2024Updated last year
- automated reaction profile generation☆198Feb 19, 2026Updated last week
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆355Feb 13, 2026Updated 2 weeks ago
- Deep Learning for Chemical Image Recognition (DECIMER)☆18May 3, 2021Updated 4 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆24Sep 1, 2025Updated 5 months ago
- Repository for Chemical Perception Sampling Tools☆21Aug 13, 2024Updated last year
- This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.☆19Mar 31, 2021Updated 4 years ago
- Fluid property diagrams☆39Jan 31, 2026Updated last month