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Unofficial Youtube Music Desktop App, with LastFM support.

TypeScript 525 35 Updated Dec 18, 2024

A cheminformatics library written in Rust

Rust 5 Updated Jul 15, 2024

Web Molecular Toolkit: cheminformatics functionality in TypeScript

JavaScript 34 6 Updated Jan 2, 2025

Simple reusable React error boundary component

TypeScript 7,091 210 Updated Dec 21, 2024

AI4Green is an Electronic Laboratory Notebook which combines data storage and sharing while promoting green and sustainable chemistry.

JavaScript 19 2 Updated Dec 17, 2024

Robust Equilibration Detection

Python 13 1 Updated Oct 7, 2024
Jupyter Notebook 6 2 Updated Sep 29, 2021

Multiple walker supervised molecular dynamics is now scalable and can run with NAMD, GROMACS and ACEMD.

Rich Text Format 4 1 Updated Dec 20, 2024

Simple, lightweight package for genetic algorithms on molecules

Python 48 4 Updated Nov 3, 2024

This is a React PWA Template with setup of core libraries like unstated, axios, moments etc.

TypeScript 7 1 Updated Sep 8, 2023

NSGA-II Implementation in TypeScript

TypeScript 1 Updated Oct 28, 2018

Perform QSAR and visualisation operations in the browser. Still under very active development, thus things might break at any point, and if you do find things breaking, please consider opening a pu…

TypeScript 1 Updated Nov 17, 2024

Random forests ported to Javascript with WebAssembly and WebWorkers

JavaScript 22 4 Updated Jun 23, 2022

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

Python 219 26 Updated Nov 18, 2024

Code to perform scaffold hopping and virtual screening using WHALES descriptors.

Jupyter Notebook 31 17 Updated Jan 12, 2021

A Beamerposter template with University of Cambridge logo and colors. It is forked from Gemini.

TeX 7 6 Updated Nov 27, 2024

A very fast visualization library for large, high-dimensional data sets.

C++ 214 31 Updated Nov 30, 2024

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

Jupyter Notebook 797 208 Updated Jul 11, 2024

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

Python 5,637 1,714 Updated Dec 24, 2024

Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening

Python 37 2 Updated Oct 30, 2023

An Open-Source Molecular Builder and Free Energy Preparation Workflow

Jupyter Notebook 121 19 Updated Dec 16, 2024

Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse

Python 181 13 Updated Dec 17, 2024
Python 5 1 Updated May 23, 2024

I want to learn Rust and Deep Learning ML so here we are.

Rust 1 Updated Feb 26, 2023

A (very) simple Multi Layer Perceptron.

Python 4 Updated Feb 22, 2018

AutoDock Vina

C++ 637 215 Updated Nov 11, 2024

A Python library for structural cheminformatics

Python 93 18 Updated Feb 25, 2024

A cheminformatics toolkit for Rust.

Rust 67 5 Updated Jun 12, 2021

Layout Maker for Well Plates for use Presentations

TypeScript 2 Updated Jun 23, 2023
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