GEMMI - GEneral MacroMolecular I/O¶
Gemmi is a library developed primarily for use in macromolecular crystallography (MX) programs. For working with:
- macromolecular models (content of PDB, PDBx/mmCIF and mmJSON files),
- refinement restraints (CIF files),
- reflection data (MTZ and mmCIF formats).
- data on a 3D grid (electron density maps, masks, MRC/CCP4 format)
- crystallographic symmetry.
Parts of this library can be useful in structural bioinformatics (for symmetry-aware analysis of protein models), and in other molecular-structure sciences that use CIF files (we have the fastest open-source CIF parser).
Source code repository: https://github.com/project-gemmi/gemmi
As of 2019 the library is under intensive development and not everything is documented yet. Just ask questions.
- CIF Parser
- Molecular models
- Small Molecules
- Chemical Components
- Coordinates and matrices
- Unit Cell
- Reading coordinate files
- PDB format
- PDBx/mmCIF format
- mmJSON format
- ResidueSpan, ResidueGroup
- Neighbor search
- Local copy of the PDB archive
- Grids and maps
- Reflection files
- Gemmi program