A cheminformatics toolkit written in Rust.
Unified façade for the molrs molecular simulation toolkit (core + IO + compute + force fields + SMILES + 3D generation)
Trajectory analysis for MolCrafts (RDF, MSD, clustering, gyration tensor)
MolCrafts molecular modeling core library
3D coordinate generation for MolCrafts molecular modeling
Force field stack for MolCrafts molecular modeling (MMFF94, PME, typifier)
File I/O for MolCrafts molecular modeling (PDB, XYZ, LAMMPS, CHGCAR, CUBE, Zarr)
Signal processing for MolCrafts (FFT-based ACF, window functions, frequency grids)
Parser, editor, and converter for World of Warcraft WMO (World Model Object) files