Module mmcif 

mmCIF output generation for ESMFold2 predicted structures.

Converts all-atom coordinate tensors and confidence scores to the mmCIF format used by the Protein Data Bank. Output is compatible with ferritin-core’s mmCIF reader.

Coordinate convention

ESMFold2 outputs all-atom coordinates using the atom14 convention (up to 14 heavy atoms per standard amino acid residue, in a fixed order). This writer handles the backbone atoms (N, CA, C, O, CB) which are present for all standard residues, plus any additional side-chain atoms at non-zero positions.

Constants

ATOM14_ELEMENTS

Element symbol for each atom14 slot (used for type_symbol).

ATOM14_NAMES

Standard 14-atom per residue heavy-atom names (atom14 convention). Index i corresponds to the i-th atom slot.

Functions

coords_to_mmcif

Convert ESMFold2 output to mmCIF string (single model, single chain).

one_to_three

Three-letter residue name lookup from one-letter code.