PDBeCIF

PDBeCIF parses and processes macromolecular Crystallographic Information File (mmCIF) and Crystallographic Information File (CIF) data to provide programmatic access to PDBx/mmCIF structural and annotation information.

Key Features:

• Format Support: Targets the PDBx/mmCIF data model and parses mmCIF and CIF files, including structural data and annotations.
• Complex Annotation Handling: Parses and exposes complex annotations and multiscale structural information present in mmCIF files.
• Integration Capability: Can be integrated with third-party libraries for inclusion in broader scientific analyses and workflows.
• Lightweight Design: Implements parsing functionality requiring no external dependencies.
• Cross-Version Compatibility: Supports Python 2.6+ and Python 3+.

Scientific Applications:

• Structural biology data processing: Enables programmatic exploitation of macromolecular structure data encoded in PDBx/mmCIF files.
• Integrative/hybrid methods: Processes mmCIF data required by integrative/hybrid structural biology approaches.
• Large complexes and multiscale structures: Facilitates analysis of large macromolecular complexes and multiscale structural assemblies.
• Migration from legacy PDB: Supports analyses and workflows transitioning from legacy PDB format to mmCIF-based datasets.

Methodology:

Implements parsing and processing of mmCIF and CIF files, including handling numerous edge cases in the PDBx/mmCIF format.