A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.

Bayesian Multistate Bennett Acceptance Ratio Method

Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics

Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes

Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.

This is the official repo for the paper "LLM-SR" on Scientific Equation Discovery and Symbolic Regression with Large Language Models

BBBP Explainer is a code to generate structural alerts of blood-brain barrier penetrating and non-penetrating drugs using Local Interpretable Model-Agnostic Explanations (LIME) of machine learning …

Abstract your array operations.

A plugin to use Nvidia GPU in PySCF package

SMARTS: 'regular expressions' for chemical structures

Diffusion model based protein-ligand flexible docking method

20+ high-performance LLMs with recipes to pretrain, finetune and deploy at scale.

A Python API for the RCSB Protein Data Bank (PDB)

Official implement of paper "AutoCrawler: A Progressive Understanding Web Agent for Web Crawler Generation"

A Python package for processing molecules with RDKit in scikit-learn

The BigBind protein-ligand binding dataset (and BayesBind benchmark)

The official repository of Uni-pKa

Resources, Code, and Other things I use to teach Cheminformatics.

supporting information

Dynamic Radii Adjustment for COntinuum Solvation

Lightwood is Legos for Machine Learning.

Free-energy workflow providing absolute binding free energies from short MD and implicit-solvation to assess the stability of docking poses