Stars
FULL v0, Cursor, Manus, Same.dev, Lovable, Devin, Replit Agent, Windsurf Agent, VSCode Agent, Dia Browser & Trae AI (And other Open Sourced) System Prompts, Tools & AI Models.
PandaDock: A Physics-Based Molecular Docking using Python
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
Protein Ligand INteraction Dataset and Evaluation Resource
MolDockLab is a data-driven workflow developed to identify the best balanced consensus Structure-Based Virtual Screening (SBVS) workflow for a target of interest.
Language models for drug discovery using torchrl
HAC-Net: A Hybrid Attention-Based Convolutional Neural Network for Highly Accurate Protein-Ligand Binding Affinity Prediction
Benchmarking deep learning models generating molecules in 3D
An all in one place, to find complex or just not available components by default on streamlit.
Streamlit file browser
stqdm is the simplest way to handle a progress bar in streamlit app.
Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
Message Passing Neural Networks for Molecule Property Prediction
Useful functions for working with small molecules
The BigBind protein-ligand binding dataset (and BayesBind benchmark)
SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction
Cloud-based molecular simulations for everyone
Cloud-Native Continuous Software Engineering Automation for Python Packages on GitHub
an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets
Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics