`bfactor_csv`¶

Transfer a per-residue numeric column from a CSV into the B-factor column of a PDB.

Prompts for CSV path, PDB path, and the CSV column to transfer.
CSV must identify residues by columns (case-insensitive):
- Chain -> one of: [“chain”, “Chain”, “CHAIN”] (optional; blank if absent)
- ResSeq -> one of: [“resseq”,”resseqid”,”resnum”,”res_seq”,”residue”,”Residue”,”resid”,”ResID”,”ResSeq”] (required)
- ICode -> one of: [“icode”,”inscode”,”insertion”,”iCode”,”ICode”] (optional; blank if absent)
Column chosen must be numeric; duplicates per residue key are not allowed.
Every residue present in the PDB must be present exactly once in the CSV mapping.
Non-ATOM/HETATM (e.g., HEADER, TER, REMARK) are preserved as-is.
Output: <pdb_stem>_bfactor_from_csv_<col>.pdb

Module Contents¶

`die`(msg[, code])
`ask_path`(→ str)
`is_atom_record`(→ bool)
`residue_key_from_pdb_line`(→ Tuple[str, str, str])	Return (chain, resseq, icode) from ATOM/HETATM line.
`format_bfactor`(→ str)	Overwrite B-factor (cols 61-66, 1-based) with {:6.3f}, preserve occupancy.
`find_column`(→ Optional[str])
`sanitize_for_filename`(→ str)
`main`()

bfactor_csv.residue_key_from_pdb_line(line: str) → Tuple[str, str, str]¶: Return (chain, resseq, icode) from ATOM/HETATM line.

bfactor_csv.format_bfactor(line: str, b: float) → str¶: Overwrite B-factor (cols 61-66, 1-based) with {:6.3f}, preserve occupancy.