United States Code as a Git repository — check the commit history, view diffs. Data starts in 2013.

Weighs the soul of incoming HTTP requests to stop AI crawlers

Rust bindings to chemfiles

Library for reading and writing chemistry files

Gromacs Analysis Library for Rust

recurrent neural network for drug interaction

Official Rust implementation of Apache Arrow

A high-performance, pure Rust toolkit for standardizing and preparing biomolecular systems (proteins & nucleic acids). It heals missing atoms, resolves protonation states, adds solvation, and unifi…

Open-source CUDA compiler targeting multiple GPU architectures. Compiles .cu to AMD and Tenstorrent GPU's

A community trust management system based on explicit vouches to participate.

Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science

rdkit bindings for Rust

AqSolDB: A curated aqueous solubility dataset contains 9.982 unique compounds.

A fast, lightweight text editor for Markdown, JSON, YAML, and TOML files. Built with Rust and egui for a native, responsive experience.

Workflow to clean up and fix structural problems in protein-ligand binding datasets

Workflow to clean up and fix structural problems in protein-ligand binding datasets

An open library for the analysis of molecular dynamics trajectories

Repository for molar crate and its dependencies

The Biochemical Library (BCL) integrates traditional small molecule cheminformatics tools with machine learning-based quantitative structure-activity/property relationship (QSAR/QSPR) modeling. The…

helPME: an efficient library for particle mesh Ewald

Fast, bincode‑compatible serializer/deserializer focused on in‑place initialization and direct memory writes.

A high-performance, pure Rust library for calculating dynamic partial atomic charges using the Charge Equilibration (QEq) method, applicable to any molecular system.

A constraint-based metabolic model-based workflow for computing and analyzing microbial strain designs which couple a target reaction to growth

Rust GUI components for building fantastic cross-platform desktop application by using GPUI.

ORCA Python Interface

Computational chemistry template-based input generator

Non-intrusive GUI framework for Rust/WASM

[ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback

Vulkan/CUDA/HIP/OpenCL/Level Zero/Metal Fast Fourier Transform library

2D plotting library in Rust for egui