Your own personal AI assistant. Any OS. Any Platform. The lobster way. 🦞

CLI tool for configuring and monitoring Claude Code

A markdown version emoji cheat sheet

The source code that powers readthedocs.org

The official sources for the RDKit library

A small library for automatical adjustment of text position in matplotlib plots to minimize overlaps.

Practical Cheminformatics Tutorials

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

🎨🎨🎨 Collection of most color palettes in a single R package

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

Parsl - a Python parallel scripting library

An easy-to-use, flexible website template for labs. https://doi.org/10.5281/zenodo.17228741

Collected scripts for Pymol

Visualization Package for NetworkX

A minimal PyTorch re-implementation of AlphaFold2's model & training

overview of datasets for ML in chemistry

Scientific Computing for Chemists with Python is a free book for teaching basic coding skills to chemists using Python, Jupyter notebooks, and the other Python software. This textbook teaches a var…

Converts an xyz file to an RDKit mol object

QML: Quantum Machine Learning

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

A Python software package for saddle point optimization and minimization of atomic systems.

Community-Maintained Version of mordred

Sample-efficient Generative Molecular Design using Memory Manipulation

A graph-based workflow manager for computational chemistry pipelines

Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations

An easy (and fast) API for popular 3D molecular datasets!

This repository contains wrapper scripts compatible with the otool_external interface in ORCA.

Quick Reaction Coordinate: normal mode displacement of transition structures