autofragment.io.mmcif

Minimal mmCIF parser for biological partitioning.

This module provides parsing for mmCIF files containing biological structures (proteins, ligands, waters). Requires the gemmi package.

Functions

parse_mmcif(filepath[, add_hydrogens])

Parse an mmCIF file into an MmcifStructure.

Classes

AtomRecord(element, atom_name, coords)	A single atom from the mmCIF file.
MmcifStructure(residues, secondary_segments)	Parsed mmCIF structure.
ResidueRecord(chain_id, res_name, res_seq, ...)	A residue from the mmCIF file.
SecondarySegment(chain_id, start_seq, ...)	A secondary structure segment (helix or sheet).

Exceptions

MmcifParseError

Raised when mmCIF parsing fails.