Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
☆34Jul 14, 2026Updated last week
Alternatives and similar repositories for blues
Users that are interested in blues are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Tools for creating, analyzing and visualizing Conformation Space Networks☆18May 26, 2026Updated last month
- Differentiate all the things!☆175Jan 9, 2026Updated 6 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆202Jul 6, 2023Updated 3 years ago
- MD trajectory server☆38Jul 6, 2023Updated 3 years ago
- ☆44Feb 15, 2022Updated 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.
- OpenMM testbed for constant-pH methodologies.☆25Sep 20, 2021Updated 4 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 5 months ago
- An open set of tools for automating tasks relating to small molecules☆69Oct 27, 2021Updated 4 years ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆333Jan 7, 2026Updated 6 months ago
- ☆10Dec 4, 2021Updated 4 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆80Jul 6, 2026Updated 2 weeks ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Jul 9, 2020Updated 6 years ago
- OpenFF NAGL☆22Updated this week
- Getting started docs, examples, tutorials, and use cases.☆12Jun 15, 2021Updated 5 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Structure-informed machine learning for kinase modeling☆60Updated this week
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆12Jul 26, 2021Updated 4 years ago
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 8 months ago
- the simple alchemistry library☆241Jun 1, 2026Updated last month
- Membrane protein builder and parameterizer☆19Sep 1, 2024Updated last year
- Version controled, crossreferenced bibliomanager with automatic metadata fetching☆17Apr 8, 2021Updated 5 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆44Apr 5, 2024Updated 2 years ago
- Analyze correlated motions in MD trajectories with only a few lines of Python.☆32Jan 17, 2018Updated 8 years ago
- A library to perform targeted free energy perturbation with normalizing flows.☆11Sep 1, 2025Updated 10 months ago
- 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.
- Automated omics-scale protein modeling and simulation setup.☆53Sep 20, 2021Updated 4 years ago
- Bayesian inference of conformational populations☆14Jun 11, 2025Updated last year
- Sire Molecular Simulations Framework☆98Jul 17, 2023Updated 3 years ago
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆119Dec 29, 2018Updated 7 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Apr 7, 2022Updated 4 years ago
- open toolbox for structural comparison☆13Dec 13, 2018Updated 7 years ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆309Feb 12, 2026Updated 5 months ago
- Generate canonical molecule identifiers for quantum chemistry database☆23May 17, 2021Updated 5 years ago
- Examples for use of YANK - getyank.org☆12Sep 20, 2021Updated 4 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- IPython API to visualize MD-trajectories along projected trajectories inside a Jupyter notebook☆44Feb 14, 2019Updated 7 years ago
- A primer on software development best practices for computational chemistry☆276Dec 5, 2022Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆47Oct 10, 2025Updated 9 months ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆156Nov 3, 2025Updated 8 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆511Jun 21, 2026Updated 3 weeks ago
- Scripts and input files associated with docking and free energy calculations for the COVID Moonshot☆59Feb 19, 2023Updated 3 years ago
- Enhanced protein mutational sampling using time-lagged variational autoencoders☆30Sep 17, 2018Updated 7 years ago