Software for MC least-squares fitting of ESR/EPR spectra.

crate for working with molecules

High-performance molecular fingerprint computation and similarity search in Rust. 100% RDKit-accurate MACCS-166, Morgan/ECFP, parallel screening.

High-performance 3D molecular conformer generation inspired by RDKit's ETKDG algorithm. Built with Rust for maximum speed, providing scientific accuracy and native support for Python, TypeScript (WASM), and CLI.

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

Optimise packing and crystal structures using Monte Carlo techniques

Distributed chemistry simulation engine

A high-performance, no-std Rust library providing the pure mathematical primitives for the DREIDING force field. It implements stateless, scalar energy and derivative kernels for all bond, angle, torsion, and non-bonded interactions.

A fast, pure-Rust parser for SDF and MOL2 chemical structure files

キーボードで操作できる構造式描画ソフト。chemical structure drawer

A lightweight, zero-dependency Rust crate for Gasteiger-Marsili PEOE partial atomic charge assignment.

A Rust library for NERF-based sidechain coordinate placement. Backbone (N, Cα, C) + χ/polar-H angles → all sidechain atoms (heavy+H) as a named #[repr(C)] stack struct for 29 amino acid types w/ protonation variants. Bond geometry baked as f32 literals by build.rs; custom libm-free sincosf (<5×10⁻⁷) and rsqrtf (Quake III). Zero heap, #![no_std].

A Rust port of the Trajectory Next Generation (TNG) library from GROMACS

RPTable is a simple periodic table viewer for GTK written in Rust

Molecular & Cell Biology Prototypes

Chemistry calculation stuffles

spdkit: Structure Predication Development Kit

Stoicimetic utilities written in rust

A small piece of code providing the aufbau configuration of a given number of electrons. Written in Rust