electron-density
Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python
Read wwPDB validation reports completely and correctly. All 36 per-residue and ~90 entry-level fields, plus the four traps that silently corrupt results.
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
Reproducible spherical proatomic radial electron-density datasets for atom-centered theoretical-chemistry and crystallographic models.
