☆10Feb 10, 2022Updated 4 years ago
Alternatives and similar repositories for AutomatedReactionsMetaMD
Users that are interested in AutomatedReactionsMetaMD are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- See http://dx.doi.org/10.1039/C7SC04156J for more details☆13Aug 28, 2023Updated 3 years ago
- fragbuilder is a tool to create, setup and analyze QM calculations on peptides.☆16Oct 31, 2014Updated 12 years ago
- Python script to create a web app with Dash to visualize molecular data and molecular geometries☆11Jul 1, 2021Updated 5 years ago
- Jupyter Notebooks for Python Introduction, University of Basel, May 2020☆14May 15, 2020Updated 6 years ago
- An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings☆14Feb 1, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- APDFT calculates quantumchemical results for many molecules at once.☆14Jul 6, 2023Updated 3 years ago
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆26Oct 30, 2026Updated last week
- Quick and dirty protonation☆19Jun 15, 2022Updated 4 years ago
- Hückel model + JAX☆14Oct 13, 2022Updated 4 years ago
- Computes apparent pKa values from QM dat☆10May 13, 2017Updated 9 years ago
- This is the repository corresponding to the TS-tools project.☆29Mar 3, 2026Updated 8 months ago
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- ☆16Sep 30, 2024Updated 2 years ago
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆11Dec 22, 2021Updated 4 years ago
- 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.
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆11Oct 4, 2024Updated 2 years ago
- The precomplex generator is a tool for obtaining suitable input structures for automated transition-state (TS) searches (precomplexes) ba…☆12Oct 9, 2024Updated 2 years ago
- The code corresponding to Predictive Minisci Late Stage Functionalization with Transfer Learning☆12Nov 20, 2024Updated last year
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 5 years ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- Generation of visualization dashboards for reaction networks in AutoMeKin, including networks, energies, molecular models and profiles, b…☆10Sep 1, 2025Updated last year
- ☆18Jul 29, 2024Updated 2 years ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- 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.
- Accompanying materials to a workshop part of the "AI4ChemMat Hands-On Series" organized by Chemistry and Materials working group at Argon…☆11Jun 30, 2025Updated last year
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated 2 years ago
- Code for the paper "Automatic Discovery of Chemical Reactions Using Imposed Activation"☆10Sep 14, 2022Updated 4 years ago
- A python implementation of open-source packages to explore the chemical reaction space associated with elementary prebiotic chemistry.☆12Sep 6, 2026Updated 2 months ago
- Chemoinformatics toolkit with support for inorganic molecules☆48Oct 9, 2025Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆43Updated this week
- Using quantum chemical computation to find important reactions without requiring human intuition.☆21May 9, 2018Updated 8 years ago
- Graph-based generative model☆27Jan 6, 2026Updated 10 months ago
- QM-ATLAS is a python package that orchestrates QM calculations. Based on thin wrappers of external software, more complex modules are bui…☆15Oct 12, 2026Updated 3 weeks ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Reaction Network Graph Theoretical tool for automated mechanistic studies in computational homogeneous catalysis☆11Oct 3, 2023Updated 3 years ago
- Quokka: An Open-source Large Language Model ChatBot for Material Science☆11Jan 29, 2024Updated 2 years ago
- xyz2mol for transition metal complexes.☆22Feb 6, 2026Updated 9 months ago
- Python program for aggregation and reaction☆25Nov 4, 2026Updated last week
- Automated Monte Carlo Conformational Searching with Python☆17Nov 26, 2020Updated 5 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Jan 23, 2024Updated 2 years ago
- RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces☆17Sep 15, 2026Updated last month
Are these results useful?