A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

This is the repository for the Stmol project, a Streamlit component that uses py3Dmol to render molecules.

Standalone charge assignment from Espaloma framework.

A COMPLETELY UNOFFICIAL curated list of projects, tools, documentation and resources related to the Framework Laptop

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A text-guided diffusion model for crystal structure generation

Collection of tools to help initialize and manipulate geometries in two and three dimensions.

Make better chemistry documentation!

A high performance Python graph library implemented in Rust.

An interactive structure/property explorer for materials and molecules

An extremely fast Python linter and code formatter, written in Rust.

A fragment-based molecular assembly toolkit

Converts an xyz file to an RDKit mol object

Store your chemical data in a single file!

A GUI to support data-driven optimisation for chemical tasks

Jupyter notebooks and other resources for Think Python by Allen Downey, published by O'Reilly Media.

Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals and analysing crystal databases using machine-learning.

C-library for calculating Solvent Accessible Surface Areas

Coarse-grained Diffusion for Metal-Organic Framework Design

Master the command line, in one page

Automated calculation of cavity in molecular cages

A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on the reticular approach

Ternary plots as projections of Matplotlib

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

MDAnalysis is a Python library to analyze molecular dynamics simulations.

Joplin (note-taking) assistant running a very intelligent system (GPT, Claude, Gemini, Ollama, Hugging Face)