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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 | from __future__ import annotations
from pathlib import Path
import pandas as pd
REQUIRED_COLUMNS = {"ligand_id", "smiles"}
def read_smiles_table(path: str | Path) -> pd.DataFrame:
"""Read ligand table with required columns ligand_id and smiles."""
source = Path(path)
if source.suffix.lower() in {".tsv", ".txt"}:
df = pd.read_csv(source, sep="\t")
else:
df = pd.read_csv(source)
missing = REQUIRED_COLUMNS - set(df.columns)
if missing:
raise ValueError(f"Missing required columns in {source}: {sorted(missing)}")
return df
def write_smiles_table(df: pd.DataFrame, path: str | Path) -> Path:
target = Path(path)
target.parent.mkdir(parents=True, exist_ok=True)
df.to_csv(target, index=False)
return target
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