Forked repository for the Boltz biomolecular interaction models

The official sources for the RDKit library

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

POLYGON VAE For de novo Polypharmacology

scikit-learn: machine learning in Python

Statistical data visualization in Python

Extracting medicinal chemistry intuition via preference machine learning

Inner- and Outer Recursive Neural Networks for Chemoinformatics

This repo is for the Linkedin Learning course: Advanced Python: Language Features

OpenMM is a toolkit for molecular simulation using high performance GPU code.

RDKit platform python wheels

A deep learning framework for molecular docking

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

☀️ Shiny App: pkr - Noncompartmental analysis https://asan.shinyapps.io/pkrshiny

Live version of lab website

NWChem Documentation

Sphinx-based documentation for the Open Babel project

Parsers and algorithms for computational chemistry logfiles

Source code and datasets of G.A.M.E. - GPU-Accelerated Mixture Elucidator