Module residue_constants 

Residue chemistry constants for structure prediction.

Centralises the biochemical lookup tables needed by the ESMFold2 forward pass and ESMC structure utilities:

• ATOM37_NAMES / atom_order — canonical 37-slot heavy-atom ordering
• chi_angles_atoms — 4-atom tuples defining each sidechain dihedral
• atom14_to_atom37_for_residue — per-residue atom14 → atom37 slot mapping
• vdw_radius — van der Waals radii for common protein elements

The atom37 ordering matches the crate::featurize::utilities::AAAtom enum.

Constants

ATOM37_NAMES

Canonical atom37 names in slot order.

NUM_ATOM37

NUM_RESIDUES

Functions

atom14_to_atom37_for_residue

For a residue given by its 3-letter code, return the atom37 slot index for each of the 14 atom14 positions, or None if that slot is unoccupied.

atom37_index

Returns the atom37 slot index for a named atom, or None if unknown.

atom_order

Map from atom name (e.g. "CA") to its atom37 slot index.

chi_angles_atoms

Sidechain chi-angle atom tuples for a residue given by 3-letter code.

vdw_radius

Van der Waals radius (Å) for elements commonly found in proteins.