Official repository for the Boltz biomolecular interaction models
- binding-prediction
- drug-discovery
- protein-structure
Repository Index
47,133 repositories indexed
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Public development project of the LAMMPS MD software package
- molecular-dynamics
- lammps
- simulation
- kokkos
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
- diffusion-models
- docking
- binding
- computational-biology
Official Repository for the Uni-Mol Series Methods
- molecular-modeling
- pre-trained-model
- pretraining
- deep-learning
WebGL accelerated JavaScript molecular graphics library
- molecular-graphics
- molecular-modeling
- computational-biology
- computational-chemistry
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
- machine-learning
- generative-models
- drug-discovery
- benchmark
Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.
An open library for the analysis of molecular dynamics trajectories
- molecular-dynamics
- python
- mdtraj
- rmsd
Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
Molecular Processing Made Easy.
- python
- molecule
- rdkit
- drug-discovery
a molecular descriptor calculator
The repository host gives no description.
Deep Reinforcement Learning for de-novo Drug Design
- deeplearning
- reinforcement-learning
- cheminformatics
- molecular-modeling
Graph-based molecule modeling toolkit for cheminformatics
- cheminformatics
- molecular-modeling
- chemistry
- toolkit
A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.
The d-SEAMS C++ core engine
- molecular-dynamics-simulation
- molecular-dynamics
- trajectory-analysis
- lua
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
- alphafold3
- docking
- drug-design
- drug-discovery
UV-first benchmark for protein-ligand docking with reproducible annotation, pocket similarity, and HPC workflows.
- benchmark
- bioinformatics
- cheminformatics
- computational-chemistry
Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).
- deep-reinforcement-learning
- generative-model
- vae
- molecule-generation