openbabel

Therapeutics Data Commons: 66 AI-ready datasets across 22 drug discovery tasks with 29 leaderboards, covering target identification, molecular generation, ADMET prediction, and clinical trial outcomes (Harvard MIMS, NeurIPS 2021/2024)

A library for building, manipulating, analyzing and automatic design of molecules, including a genetic algorithm.

A package for accessing data from the NIST webbook...

COMO (Closed-loop Optical Molecule recOgnition) is a deep learning framework for Optical Chemical Structure Recognition (OCSR). It recognizes chemical structure diagrams from images and predicts SMILES strings with atom-level 2D coordinates and bond matrices.

Directed message passing neural networks for property prediction of molecules and reactions with uncertainty and interpretation.

Another list focuses on Python stuff related to Chemistry.