A Python package for processing molecules with RDKit in scikit-learn

msgrid (molecular surface grid) computes physicochemical property maps of a single molecule, typically a protein, on a regular 3D grid surrounding it.

Evolutionary Monte Carlo for simulating catalysts under reaction conditions

UI-kit based on *spectre.css* and powered by *svelte*

Formula parser and evaluator for Wilkinson Notation and dataframes arithmetics

Lightweight tools for experimental design and multi-objective optimization.

Functions for automated statistical analysis of Xenopus Eleutherembryonic Thyroid Assays (XETA), Rapid Androgen Disruption Activity Reporter (RADAR) assays and Rapid Estrogen Activity In Vitro (REACTIV) assays.

Chemical intuition for surface science in a package.

Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPs). It offers a growing set of evaluation methods alongside powerful visualization and comparison tools.

Modular standalone fat-client GUI for X-ray diffraction data simulations, analysis, and sharing