cisert

Clemens Isert's repositories

Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning

Language:PythonMIT12 10

Language:PythonMIT6 1 1

Δ-QML for medicinal chemistry

Language:PythonAGPL-3.0100

Anisotropic Models of Electron Density

Language:PythonGPL-3.0000

A collection of useful .gitignore templates

CC0-1.0000

MoleculeKit: Your favorite molecule manipulation kit

Language:PythonNOASSERTION000

Coloring molecules with explainable artificial intelligence

Language:Jupyter NotebookAGPL-3.0000

Combining Psi4 and Numpy for education and development.

Language:Jupyter NotebookBSD-3-Clause000