Spec-driven development (SDD) for your team's workflow. Kiro style commands that enforce structured requirements→design→tasks workflow and steering, transforming how you build with AI. Support Clau…

A trainable PyTorch reproduction of AlphaFold 3.

An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.

Generative modeling of molecular dynamics trajectories

Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertubation with OpenMM.

Open source implementation of AlphaFold3

Pocket detection

This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.

PINDER: The Protein INteraction Dataset and Evaluation Resource

Protein Ligand INteraction Dataset and Evaluation Resource

Automated Adaptive Absolute alchemical Free Energy calculator

A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM

Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)

Thompson Sampling

Topology Superimposition based on joint graph traversal

Evaluating Protein Binding Interfaces with Transformer Networks

Making Protein Design accessible to all via Google Colab!

Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling

The official repository of Uni-pKa

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

Plausibility checks for generated molecule poses.

Benchmark set for relative free energy calculations.