isayevlab/Auto3D_pkg

List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning

A single model for all your molecular design tasks

A Python package for calculating molecular features

A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.

Plausibility checks for generated molecule poses.

Molecular Processing Made Easy.

Agentic framework for computational chemistry and materials science workflows

Open Drug Discovery Toolkit

Molecode presents molecules as code and enables LLMs to operate and reason on chemistry directly.