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Starred repositories

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GemRxiv gets a list of articles from ChemRxiv including their views, downloads, and downloads per day for finding the not-so-promoted but still very important research

Python 2 Updated Feb 8, 2024

Recognising hand-drawn molecules with neural networks

Python 30 5 Updated Nov 5, 2022

Examples and guides for using the OpenAI API

MDX 64,592 10,625 Updated Jun 12, 2025

Processing ACTIS experimental data

Python 2 Updated Oct 19, 2022

BS::thread_pool: a fast, lightweight, modern, and easy-to-use C++17 / C++20 / C++23 thread pool library

C++ 2,550 283 Updated Dec 20, 2024

Activity Indicators for Modern C++

C++ 3,205 247 Updated May 9, 2025

A cheatsheet of modern C++ language and library features.

20,582 2,170 Updated Apr 5, 2025

Twitterbot that automates tweeting new preprints

Python 5 1 Updated Apr 30, 2019

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

C++ 1,059 464 Updated Jun 2, 2025

Quantum Package : a programming environment for wave function methods

Fortran 74 36 Updated May 7, 2025

Q6 Repository -- EVB, FEP and LIE simulator.

Fortran 31 16 Updated Nov 7, 2023

Repository to track public questions, comments, feature requests, etc.

6 1 Updated Nov 30, 2021

Using Evolutionary Algorithms and Machine Learning to Explore Sequence Space for the Discovery of Antimicrobial Peptides, M. Yoshida, T. Hinkley, S. Tsuda, Y. M. Abul-Haija, R. T. McBurney, V. Kuli…

Python 4 Updated Nov 22, 2018

Software for running the Chemputer in association with the supporting publication in Science

Python 99 21 Updated Jul 28, 2022

Fetches system/theme information in terminal for Linux desktop screenshots.

Shell 3,978 452 Updated Dec 3, 2024

The Chemistry Development Kit ported to .NET

C# 35 11 Updated Mar 21, 2023

The Chemistry Development Kit

Java 531 169 Updated May 6, 2025
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