Structural analysis tools for OpenFE free energy calculations, built on MDAnalysis.
☆20Sep 17, 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☆15Jul 26, 2024Updated 2 years ago
- core data models of the Open Free Energy ecosystem☆45Sep 8, 2026Updated last week
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆20Jul 23, 2026Updated last month
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Contributed and additional nodes for maize☆23Feb 18, 2026Updated 7 months ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆24Updated this week
- Repository for the 2024 OpenFE industry benchmark efforts☆48Aug 26, 2026Updated 3 weeks ago
- Repository for MD methods and analysis from submitted or published work☆20Jun 10, 2023Updated 3 years ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Aug 27, 2026Updated 3 weeks ago
- ☆10May 17, 2021Updated 5 years ago
- Fully automated high-throughput MD pipeline☆108Updated this week
- 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 ☆42Jun 17, 2026Updated 3 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆84Jul 21, 2026Updated last month
- The Open Free Energy toolkit☆331Updated this week
- Python toolkit for pre- and post-processing of FMO calculations☆17Jan 24, 2026Updated 7 months ago
- 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 last week
- Automated Adaptive Absolute alchemical Free Energy calculator☆128Jul 28, 2026Updated last month
- High level API for using machine learning models in OpenMM simulations☆182Updated 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
- 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.
- Printing text using protein structures☆14Aug 9, 2021Updated 5 years ago
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 5 months ago
- This package contains tools for setting up hybrid-topology FE calculations☆39Sep 7, 2026Updated last week
- This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding fre…☆15May 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 5 months ago
- Schrödinger Sketcher☆41Updated 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.☆18Sep 13, 2026Updated last week
- The public versio☆110Jun 26, 2023Updated 3 years ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆24Oct 2, 2024Updated last year
- 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☆69Sep 9, 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