extract_api_structure.py

import inspect
import json
import os
from pathlib import Path

import ctxpy as ctx

# Initialize with API key from environment
api_key = os.environ.get("CTX_API_KEY") or os.environ.get("EPA_COMPTOX_API_KEY")
if not api_key:
    raise SystemExit(
        "Missing CTX_API_KEY (or EPA_COMPTOX_API_KEY). Set your key in the environment to run this extractor."
    )


# Extract Chemical module structure
def extract_class_methods(cls, instance=None):
    methods = {}
    for name, method in inspect.getmembers(cls, inspect.isfunction):
        if not name.startswith("_"):  # Skip private methods
            if instance:
                # Get method signature
                sig = str(inspect.signature(getattr(instance, name)))
                methods[name] = sig
            else:
                methods[name] = "No signature available"
    return methods


# Extract structure for all main modules
api_structure = {}

# Chemical module
try:
    chem = ctx.Chemical(x_api_key=api_key)
    api_structure["Chemical"] = extract_class_methods(ctx.Chemical, chem)
except Exception as e:
    api_structure["Chemical"] = {"error": str(e)}

# Exposure module
try:
    expo = ctx.Exposure(x_api_key=api_key)
    api_structure["Exposure"] = extract_class_methods(ctx.Exposure, expo)
except Exception as e:
    api_structure["Exposure"] = {"error": str(e)}

# Hazard module
try:
    haz = ctx.Hazard(x_api_key=api_key)
    api_structure["Hazard"] = extract_class_methods(ctx.Hazard, haz)
except Exception as e:
    api_structure["Hazard"] = {"error": str(e)}

# ChemicalList module
try:
    chem_list = ctx.ChemicalList(x_api_key=api_key)
    api_structure["ChemicalList"] = extract_class_methods(ctx.ChemicalList, chem_list)
except Exception as e:
    api_structure["ChemicalList"] = {"error": str(e)}

# Cheminformatics functions
api_structure["Cheminformatics"] = {
    "search_toxprints": str(inspect.signature(ctx.search_toxprints))
}

# Save to an ignored local artifact path so ad hoc snapshots do not clutter the repo root.
output_path = (
    Path(__file__).resolve().parent / "artifacts" / "epa_comptox_api_structure.json"
)
output_path.parent.mkdir(parents=True, exist_ok=True)

with output_path.open("w") as f:
    json.dump(api_structure, f, indent=2)

print(f"API structure extracted and saved to {output_path}")