Numbering

Standardizes residue ID numbering

assign_resid(line, current_resid, prev_original_resid)

Determines residue ID based on a consistent numbering scheme.

PARAMETER	DESCRIPTION
line	Line that we are determining the residue ID to have. TYPE: str
current_resid	Current residue ID that we are using. TYPE: str | None
prev_original_resid	Previous residue ID from the PDB file that we are grouping together. TYPE: str

RETURNS	DESCRIPTION
str	Assigned residue ID for this line.
str	Next prev_original_resid.

cli_unify_resids()

Command-line interface for unifying residue IDs in PDB files.

run_unify_resids(pdb_path, output_path=None)

Unify residue ID in the PDB lines.

PARAMETER	DESCRIPTION
pdb_path	Path to PDB file. TYPE: str
output_path	Path to save new PDB file. If None, then no file is written. TYPE: str | None DEFAULT: None

RETURNS	DESCRIPTION
Iterable[str]	PDB file lines.

unify_resid(line, current_resid, prev_original_resid)

Unify residue ID in the PDB line based on previous ones.

PARAMETER	DESCRIPTION
line	Line that we are modifying. TYPE: str
current_resid	Current residue ID that we are using. TYPE: str | None
prev_original_resid	Original residue ID from previous line in the PDB file. TYPE: str

RETURNS	DESCRIPTION
str	PDB line with the new residue ID.
str	Residue ID we are assigning this atom.
str	The original residue ID from line (i.e., the next prev_original_resid).