Tool collection to integrate and mix OpenEye and OpenMM
☆14Jul 17, 2023Updated 2 years ago
Alternatives and similar repositories for oeommtools
Users that are interested in oeommtools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- OpenMM testbed for constant-pH methodologies.☆25Sep 20, 2021Updated 4 years ago
- Datasets for open forcefield parameterization and development☆11Sep 22, 2019Updated 6 years ago
- Lab policies, training, style guides, etc.☆35May 22, 2026Updated 3 weeks ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23May 17, 2021Updated 5 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- For discussing and aggregating data for force field development☆15Oct 19, 2016Updated 9 years ago
- Basis sets, estimators and solvers for the variational approach of conformation dynamics. NOTE: the code has been merged with PyEMMA and …☆10Dec 8, 2016Updated 9 years ago
- Application for detecting functional groups of a molecules.☆17Jul 17, 2023Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆29Dec 4, 2024Updated last year
- Differentiably evaluate energies using SMIRNOFF force fields☆20Jun 1, 2026Updated last week
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆202Jul 6, 2023Updated 2 years ago
- Reinforcement learning environments for drug discovery☆18Aug 23, 2024Updated last year
- Modeling and Bayesian analysis of fluorescence and absorbance assays.☆20Sep 20, 2021Updated 4 years ago
- Chemical perception tree automated exploration tool.☆20Aug 14, 2018Updated 7 years ago
- 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.
- Alchemical mutation scoring map☆42Apr 7, 2022Updated 4 years ago
- A python framework to run adaptive Markov state model (MSM) simulation on HPC resources☆17Aug 1, 2025Updated 10 months ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆22Jun 4, 2026Updated last week
- A fantastic crate for formatting numbers using the appropriate unicode characters☆15Jan 13, 2026Updated 4 months ago
- A Clojure library for deconstructing Korean unicode syllable characters into alphabet characters☆10Nov 22, 2021Updated 4 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆59May 3, 2024Updated 2 years ago
- Fragment molecules for quantum mechanics torsion scans☆48Updated this week
- RDF Community Discussions. Ask anything here!☆13Apr 11, 2024Updated 2 years ago
- https://taxonomicallyinformedannotation.github.io/tima☆16Jun 4, 2026Updated last week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Tools for preparation and analysis of systems for molecular dynamics.☆32Dec 5, 2025Updated 6 months ago
- Probabilistic Multi-Parameter Optimization (pMPO)☆17Apr 7, 2017Updated 9 years ago
- Design and implementation of FAIR Data Cube☆11Jun 2, 2025Updated last year
- [Talk] How to look like a statistician: a developer's guide to probabilistic programming☆10Sep 18, 2018Updated 7 years ago
- A simple molecule fragmentation method.☆42Oct 20, 2023Updated 2 years ago
- A fully GPU-accelerated molecular dynamics program for the Martini force field☆35Sep 13, 2023Updated 2 years ago
- A Twitter bot powered by Github Actions tweeting various Wikimedia milestones to some Twitter bots☆11Dec 28, 2023Updated 2 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆394Jun 2, 2026Updated last week
- Hy language support for VSCode☆12Nov 4, 2024Updated last year
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Calculating paramagnetic NMR effects in proteins☆10May 20, 2022Updated 4 years ago
- R/Bioconductor package - STRUCT (STatistics in R Using Class Templates) Toolbox: An extensive set of data (pre-)processing and analysis m…