QM-based enzyme model generation and validation.
☆16May 20, 2026Updated this week
Alternatives and similar repositories for QMzyme
Users that are interested in QMzyme are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Feb 10, 2026Updated 3 months ago
- A template for NIH style grants in Latex☆12Jan 16, 2017Updated 9 years ago
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago
- Automated Monte Carlo Conformational Searching with Python☆17Nov 26, 2020Updated 5 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆125May 19, 2026Updated last week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆20Dec 15, 2025Updated 5 months ago
- This repo contains the codes to run solvation free energy prediction.☆12May 1, 2022Updated 4 years ago
- rNets: A standalone package to visualize reaction networks☆16Oct 18, 2024Updated last year
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆24Dec 19, 2023Updated 2 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆60Mar 30, 2026Updated last month
- Independent evaluation set construction for trustworthy ML models in biochemistry☆15Apr 30, 2026Updated 3 weeks ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆53May 18, 2026Updated last week
- Pykinetic is a project that aims to facilitate the automation and generation of kinetic and microkinetic models. Pykinetic acts as an int…☆12Jun 4, 2025Updated 11 months ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Jan 13, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆35May 11, 2026Updated 2 weeks ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆44Mar 3, 2026Updated 2 months ago
- ☆10Jun 15, 2022Updated 3 years ago
- MCP for Rowan https://rowansci.com/☆23Nov 18, 2025Updated 6 months ago
- ☆14Jul 24, 2023Updated 2 years ago
- GNN models and Datasets for Halogen BDEs☆14Nov 2, 2023Updated 2 years ago
- Python version of Grimme's D3-dispersion correction for compchem inputs/outputs☆19Feb 17, 2026Updated 3 months ago
- Row is a command line tool that helps you manage workflows on HPC resources.☆16May 18, 2026Updated last week
- Repository for material from the 2020 MC/MD Summer Workshop☆14Jul 12, 2024Updated last year
- 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.
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆18Nov 14, 2023Updated 2 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- This repository contained python code used to do organic free energy calculation. Reference: http://www.bevanlab.biochem.vt.edu/Pages/Per…☆11Aug 2, 2018Updated 7 years ago
- OpenMM plugin to interface with XTB☆20Nov 5, 2025Updated 6 months ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Mar 17, 2026Updated 2 months ago
- Quasiclassical and classical dynamics with Gaussian☆13Apr 26, 2021Updated 5 years ago
- A graph database tool for experimental data in materials science and chemistry.☆21Jan 7, 2025Updated last year
- ☆10Feb 25, 2021Updated 5 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Oct 11, 2021Updated 4 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Python Data and Scripting course for computational chemists☆88Jun 30, 2024Updated last year
- 💊 Cutting-edge automation of computational drug discovery pipelines☆33Jul 24, 2025Updated 10 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆24May 18, 2026Updated last week
- ☆14Sep 19, 2024Updated last year
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆86May 3, 2026Updated 3 weeks ago
- A lightweight script to make vector images of molecules☆20Oct 17, 2025Updated 7 months ago
- Chemical intuition for surface science in a package.☆61May 8, 2026Updated 2 weeks ago