This package contains tools for setting up hybrid-topology FE calculations
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Aug 6, 2026 - Python
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openfe
Here are 7 public repositories matching this topic...
Algorithms for various Network Layouts and Tooling for planning FE Calculations
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Sep 4, 2026 - Jupyter Notebook
Molecular dynamics pre- and post-processing toolkit.
python cheminformatics clustering structural-biology molecular-dynamics pytorch openmm computational-chemistry pca tica rdkit numba free-energy gromacs trajectory-analysis mdtraj cupy jax md-analysis openfe
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Aug 15, 2026 - Python
AI-powered story point estimation tool — Java 17, Spring Boot, MySQL, Python ML service via Feign Client.
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May 21, 2026 - Java
Alchemical free-energy and FEP workflows for computer-aided drug discovery.
molecular-dynamics computational-chemistry drug-discovery free-energy cadd alchemical-free-energy fep openfe medicinal-chemistry rbfe abfe
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Jul 4, 2026 - Python
E-commerce Microservices Ecossistema escalável desenvolvido com Spring Boot. A solução gerencia o fluxo completo de compra: desde a requisição do usuário e criação automática de pedidos até a atualização síncrona/assíncrona do estoque.
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Jan 8, 2026 - Java
Free energy perturbation (FEP) workflow for PIM1 kinase inhibitors using OpenFE/OpenMM
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Sep 3, 2026 - Jupyter Notebook
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