the simple alchemistry library
☆249Nov 1, 2026Updated this week
Alternatives and similar repositories for alchemlyb
Users that are interested in alchemlyb are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆319Feb 12, 2026Updated 8 months ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆140May 24, 2024Updated 2 years ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 2023Updated 3 years ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆226Mar 4, 2026Updated 8 months ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆342Oct 27, 2026Updated last week
- 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.
- Experiments with expanded ensembles to explore chemical space☆204Oct 28, 2025Updated last year
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆382Oct 26, 2026Updated last week
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆174Aug 18, 2026Updated 2 months ago
- Package for consistent reporting of relative free energy results☆43Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆86Oct 16, 2026Updated 2 weeks ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆244Jul 29, 2024Updated 2 years ago
- core data models of the Open Free Energy ecosystem☆45Updated this week
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆215Sep 22, 2023Updated 3 years ago
- The Open Free Energy toolkit☆347Updated 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.
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆25Oct 5, 2026Updated 3 weeks ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆266Updated this week
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆185Jul 28, 2026Updated 3 months ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆34Jun 3, 2025Updated last year
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆418Updated this week
- A comprehensive toolkit for predicting free energies☆62Jan 10, 2025Updated last year
- Force fields produced by the Open Force Field Initiative☆195Updated this week
- Parameter/topology editor and molecular simulator☆457Oct 21, 2026Updated 2 weeks ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆36Oct 20, 2026Updated 2 weeks ago
- 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.
- An interoperable Python framework for biomolecular simulation.☆175Oct 21, 2026Updated last week
- A free energy command line tool using alchemlyb☆17Dec 11, 2022Updated 3 years ago
- A tool for setting up free energy simulations.☆37Oct 20, 2022Updated 4 years ago
- the simple alchemistry test set☆10Updated this week
- This package contains tools for setting up hybrid-topology FE calculations☆40Updated this week
- Benchmark set for relative free energy calculations.☆123May 22, 2024Updated 2 years ago
- Automated tools for submitting molecules to QCFractal☆27Updated this week
- Conversion tool for molecular simulations☆231Jan 22, 2026Updated 9 months ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆97Updated this week
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆283Apr 16, 2026Updated 6 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆94May 28, 2026Updated 5 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆144Nov 10, 2025Updated 11 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆77Jun 12, 2023Updated 3 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆554Updated this week
- ☆77Aug 13, 2026Updated 2 months ago
- Collective variables library for molecular simulation and analysis programs☆243Updated this week