A mock language client for testing language servers
Convert between several molecular structure and trajectory file formats.
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)
Crate that calculates the circular variance of protein residues
Zero-infrastructure secret management for development teams.
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