File size: 1,246 Bytes
c289d87 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 | 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"
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