Chemical intuition for surface science in a package.

Simple webapp for generating small ligand conformers

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.

Thermochemistry and molecular screening workflows for DFTB+, xTB, and quantum-chemistry outputs.

Python package for the automated screening and discovery of octahedral and square-planar mononuclear metal complexes.

QueueTY (pronounced Cutie, short for Queue, Thank You) is a program that enables users to automate computational calculations of molecules using Vconf, turbomole and COSMOtherm.

A lightweight C++ command-line tool to convert SMILES strings to PDB files with conformer generation using RDKit

Alpha-preview computational chemistry workflow automation for conformer generation, quantum-chemistry jobs, deduplication, and text reports.