Stars
Analyzing chemical databases and predicting reaction conditions with cheminformatics
Simple package for fast molecular similarity searches
Public RFDiffusionAA repo
Chai-1, SOTA model for biomolecular structure prediction
Official repository for the Boltz biomolecular interaction models
Searching for structural similarities across billions of molecules in milliseconds
Fast Open-Source Search & Clustering engine × for Vectors & Arbitrary Objects × in C++, C, Python, JavaScript, Rust, Java, Objective-C, Swift, C#, GoLang, and Wolfram 🔍
RDKit related blog posts, notebooks, and data.
A Conversational Speech Generation Model
Open-source tool for synthons-based library design.
Python package wrapping the DOCK Fortran program and providing several tools built on top of it.
Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta
Converts clipboard content to smiles and much more
A Collection of Scripts for Computational Chemistry
Fast and versatile biomolecular structure PDB file parser using SQL queries
Real-time Web Dashboard for Optuna.
Vina-GPU 2.0 accelerates AutoDock Vina and its related commonly derived docking methods, such as QuickVina 2 and QuickVina-W with GPUs.
Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories