from __future__ import annotations import numpy as np import pandas as pd def resolve_reference_rank_percentile( merged_df: pd.DataFrame, reference_ligand_id: str, *, oracle_rank_col: str = "rank_percentile", run_rank_col: str = "run_rank_percentile", ) -> tuple[float, str]: """ Resolve reference rank percentile with robust fallback. Returns: - rank percentile (float) - source ("oracle", "run_fallback", "missing") """ if merged_df.empty: return float("nan"), "missing" d = merged_df.copy() if "ligand_id" not in d.columns: return float("nan"), "missing" d["ligand_id"] = d["ligand_id"].astype(str) ref = d[d["ligand_id"] == str(reference_ligand_id)] if ref.empty: return float("nan"), "missing" if oracle_rank_col in ref.columns: oracle_val = pd.to_numeric(ref[oracle_rank_col], errors="coerce").iloc[0] if np.isfinite(float(oracle_val)): return float(oracle_val), "oracle" if run_rank_col in d.columns: run_val = pd.to_numeric(ref[run_rank_col], errors="coerce").iloc[0] if np.isfinite(float(run_val)): return float(run_val), "run_fallback" return float("nan"), "missing"