The Vespiary - Virtual encyclopedia of drug synthesis, precursor synthesis and drug pharmacology with many links. Chemify - Project dedicated to making chemical synthesis accessible to everyone, regardless of training. (Code) Zhang Lab - Studies biological diversity to discover systems and processes that may be harnessed for the improvement of human health. vabene - Python library for automatically making valid molecular graphs. stk - Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases. stk-vis - Cross-platform application for visualization of molecular databases. moldoc - Sphinx extension for making better chemistry documentation. Reaktoro - Unified framework for modeling chemically reactive systems. (Docs) exmol - Explainer for black box models that predict molecule properties. Whitelab - Using Simulation and Machine Learning to Understand Chemistry and Design Materials. (GitHub) MatDeepLearn - Package for graph neural networks in materials chemistry. Solugen - Make chemicals from sugar, not petroleum. Carbon negative chemicals. (Twitter) (Tweet) OpenChem - Deep learning toolkit for Computational Chemistry with PyTorch backend. (Docs) Surge - Fast Open-Source Chemical Graph Generator. NequIP - Code for building E(3)-equivariant interatomic potentials. pyscf - Python module for quantum chemistry. Fermi - Quantum chemistry program written in (nearly) pure Julia.
