conformer-generation
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.
