#computational-chemistry

Semiempirical Extended Tight-Binding Program Package

A repository of potential energy surface functions

RENKIN is an open-source retrosynthesis engine for computer-aided synthesis planning (CASP) that automatically discovers optimal chemical reaction routes from a target molecule back to cheap, commercially available starting materials.

Machine‑Learning / Molecular‑Mechanics (ML/MM) hybrid calculator and CLI toolset for Mechanistic Investigation of Enzymatic Reactions.

adcc: Seamlessly connect your program to ADC

End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Interatomic Potentials