PLACER is graph neural network for local prediction of protein-ligand conformational ensembles.

Lightweight (7MB) terminal-first AI-native development environment

torsion scan at DFT//xTB-GNF2 theory level with xTB, ORCA and Gaussian

Script to help start and use ORCA quantum chemistry software

Visual Studio Code Extension for ORCA inp-files

ORCA .out, GPAW .txt parser and many more

Python tools for automating routine tasks encountered when running quantum chemistry computations.

scalable molecular simulation

ORCA Python Interface

QUICK: A GPU-enabled ab intio quantum chemistry software package

A Pure-Python Real-Time Audio Library

Free, open source crypto trading bot

Small angle scattering tools ... but unlike most others, free.

silx toolkit

Animation engine for explanatory chemistry videos

Code and ressources for genome analysis of the brown hagfish and vertebrate genome duplications

⚗ A package useful for chemistry written in Python

Materials for 0.5-day MDAnalysis workshops

Conformer Prioritizations & Analysis for DFT reoptimisations

Program for revealing non-covalent interactions

Analysis of quantum chemical interactions in molecules and solids.

A Toolbox for Post-Processing Quantum Chemical Wavefunction Data

A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.

Open-source library for analyzing the results produced by ABINIT

A spin dynamics simulation package that covers the whole of magnetic resonance spectroscopy and imaging.