Structural analysis tools for OpenFE free energy calculations, built on MDAnalysis.
☆20Oct 6, 2026Updated this week
Alternatives and similar repositories for openfe_analysis
Users that are interested in openfe_analysis are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆70Updated this week
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- Open-source docking pipeline leveraging pairwise statistics☆16Jul 26, 2024Updated 2 years ago
- core data models of the Open Free Energy ecosystem☆45Updated this week
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆20Updated this week
- 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.
- Contributed and additional nodes for maize☆23Feb 18, 2026Updated 7 months ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆25Updated this week
- Repository for the 2024 OpenFE industry benchmark efforts☆48Aug 26, 2026Updated last month
- Repository for MD methods and analysis from submitted or published work☆20Jun 10, 2023Updated 3 years ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Sep 24, 2026Updated 2 weeks ago
- ☆10May 17, 2021Updated 5 years ago
- Fully automated high-throughput MD pipeline☆109Sep 18, 2026Updated 3 weeks ago
- A python module to plot secondary structure schemes☆26Mar 18, 2026Updated 6 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆42Sep 21, 2026Updated 2 weeks 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.
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆85Updated this week
- The Open Free Energy toolkit☆338Updated this week
- Python toolkit for pre- and post-processing of FMO calculations☆17Updated this week
- A library to perform targeted free energy perturbation with normalizing flows.☆11Aug 11, 2026Updated last month
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆49Sep 10, 2026Updated 3 weeks ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆132Updated this week
- High level API for using machine learning models in OpenMM simulations☆184Updated this week
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Oct 27, 2022Updated 3 years ago
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆18Sep 5, 2024Updated 2 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.
- Printing text using protein structures☆14Aug 9, 2021Updated 5 years ago
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 6 months ago
- This package contains tools for setting up hybrid-topology FE calculations☆40Sep 7, 2026Updated last month
- This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding fre…☆16May 1, 2023Updated 3 years ago
- Endstate corrections from MM to QML potential☆15Feb 28, 2024Updated 2 years ago
- ☆14Sep 18, 2023Updated 3 years ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆27Jul 21, 2024Updated 2 years ago
- Selection language for RDKit☆17Mar 20, 2026Updated 6 months ago
- Schrödinger Sketcher☆42Updated this 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.
- A modern Python library for SLURM workload manager integration with workflow orchestration capabilities.☆23Sep 13, 2026Updated 3 weeks ago
- The public versio☆113Jun 26, 2023Updated 3 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆24Oct 2, 2024Updated 2 years ago
- A fast solver for large scale MBAR/UWHAM equations☆42Sep 4, 2024Updated 2 years ago
- A Multi-Task Generative model for Structure-Based Drug Design☆71Sep 28, 2026Updated last week
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆66Dec 17, 2025Updated 9 months ago
- Creating machine learning algorithms from scratch☆19Apr 15, 2025Updated last year