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Starred repositories
Implementations of different GNNs from scratch for chemists
GPU-accelerated molecular docking software: Uni-Dock 2
Protein-ligand unified metrics benchmark (PLUMB): dataset to benchmark force field and free energy methods
Github Pages template based upon HTML and Markdown for personal, portfolio-based websites.
Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.
RAGFlow is an open-source RAG (Retrieval-Augmented Generation) engine based on deep document understanding.
Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning
A Python library for structural cheminformatics
Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2
OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
High level API for using machine learning models in OpenMM simulations
Efficient manipulation of protein structures in Python
repository associated to our pipeline for lipid dynamics
AI-powered ab initio biomolecular dynamics simulation
Best practice document for alchemical free energy calculations going to livecoms journal
Automated Adaptive Absolute alchemical Free Energy calculator
Describe and apply transformation on molecular structures and topologies
Chai-1, SOTA model for biomolecular structure prediction
Open source implementation of AlphaFold3
Implementing binless WESTPA with DeepDriveMD using the ntl9 SynD object.
chonglab-pitt / wedap
Forked from darianyang/wedapWeighted Ensemble Data Analysis and Plotting
Practical Cheminformatics Tutorials