src/demo_data.py

import pandas as pd


DEMO_ROWS = [
    {"drug": "Folic acid", "target": "FGF2", "smiles": "C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=C2)C(=O)NC(=N3)N", "disease_direction": "down", "evidence": "Folic acid increased FGF2 expression in the reported wound-repair context.", "docking_score": -7.1, "md_stability": 0.82, "qc_energy": -78.1, "source": "paper-inspired teaching example"},
    {"drug": "Metformin", "target": "IL8", "smiles": "CN(C)C(=N)NC(=N)N", "disease_direction": "up", "evidence": "Metformin reduced IL-8 expression in an inflammatory model.", "docking_score": -5.4, "md_stability": 0.61, "qc_energy": -34.0, "source": "illustrative evidence; verify"},
    {"drug": "Simvastatin", "target": "VEGFA", "smiles": "CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](O)C12", "disease_direction": "down", "evidence": "Simvastatin upregulated VEGFA under the studied repair conditions.", "docking_score": -8.0, "md_stability": 0.70, "qc_energy": -55.0, "source": "illustrative evidence; verify"},
    {"drug": "Aspirin", "target": "IL8", "smiles": "CC(=O)Oc1ccccc1C(=O)O", "disease_direction": "up", "evidence": "Aspirin decreased IL-8 release in the cited inflammatory context.", "docking_score": -6.2, "md_stability": 0.55, "qc_energy": -41.0, "source": "illustrative evidence; verify"},
    {"drug": "Folic acid", "target": "IL8", "smiles": "C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=C2)C(=O)NC(=N3)N", "disease_direction": "up", "evidence": "The available passage did not establish a direct effect of folic acid on IL-8.", "docking_score": -5.9, "md_stability": 0.48, "qc_energy": -29.0, "source": "illustrative null evidence"},
]


def demo_frame() -> pd.DataFrame:
    return pd.DataFrame(DEMO_ROWS)