A high-performance toolkit for quantum and classical chemistry calculations.

Microsoft Quantum Development Kit, including the Q# programming language, resource estimator, and Quantum Katas

GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"

Various samples demonstrating commercial marketplace related scenarios.

Simple Windows desktop application for viewing & querying Apache Parquet files

The uncompromising Python code formatter

A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism

mmCIF Core Access Library

Zotero is a free, easy-to-use tool to help you collect, organize, annotate, cite, and share your research sources.

Experimental small molecule hydration free energy dataset

PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

Jupyter widget to interactively view molecular structures and trajectories

PyGBe: Python, GPUs and Boundary elements for electrostatics

WebGL accelerated JavaScript molecular graphics library

APBS - software for biomolecular electrostatics and solvation