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Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models
A project (and object) for storing, manipulating, and converting molecular mechanics data.
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Python’s delightfully modular experiment tracker for MLOps
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
Policies, Configurations, and Documentation of NumFOCUS Managed Infrastructure
Sphinx theme for Open Free Energy software based on the PyData theme.
The official MDAnalysis Sphinx documentation theme.
An MDAKit implementing a Python interface for the HOLE program.
Hamilton helps data scientists and engineers define testable, modular, self-documenting dataflows, that encode lineage/tracing and metadata. Runs and scales everywhere python does.
Experiments with expanded ensembles to explore chemical space
This package contains tools for setting up hybrid-topology FE calculations
Son of a Corner's viz of the week
Developer tool for scientific Python libraries
🔥 PyTorch implementation of GNINA scoring function for molecular docking
Cookiecutter for Python packages based on MDAnalysis
This repo is deprecated. I move the work to support molstar in nglview: https://github.com/nglviewer/nglview
a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction