#!/usr/bin/env python3 # -*- coding: utf-8 -*- """CLI entry for DE/DIR pipeline stages.""" import argparse import sys from stages.prepare import process_cell_line from stages.retrieve import build_retrieval_results from stages.prompt import generate_prompts from stages.infer import run_inference from stages.infer_api import run_inference_api from stages.single_case.prompt import generate_single_case_prompt def _add_prepare_args(p: argparse.ArgumentParser) -> None: p.add_argument("--h5ad", required=True, help="Input .h5ad file") p.add_argument("--out-dir", required=True, help="Output directory for CSVs") p.add_argument("--cell-line", required=True, help="Cell line name for output file prefix") p.add_argument("--perturbation-col", default="drug", help="AnnData obs column for perturbation") p.add_argument("--control-value", default="DMSO_TF", help="Control group name") p.add_argument("--train-fraction", type=float, default=0.3, help="Train split fraction") p.add_argument("--seed", type=int, default=42) p.add_argument("--fdr", type=float, default=0.05) p.add_argument("--lfc", type=float, default=0.25) p.add_argument("--pval-neg", type=float, default=0.1) p.add_argument("--n-neg", type=int, default=200) def _add_retrieve_args(p: argparse.ArgumentParser) -> None: p.add_argument("--data-csv", required=True, help="Input CSV with pert/gene/label/split") p.add_argument("--drug-sim", required=True, help="Drug similarity JSON") p.add_argument("--gene-sim", required=True, help="Gene similarity JSON (required)") p.add_argument("--out", required=True, help="Output retrieval JSON") p.add_argument("--budget", type=int, default=10) p.add_argument("--seed", type=int, default=0) p.add_argument("--max-cases", type=int, default=None) p.add_argument("--case-split", default="test", choices=["train", "test"], help="Which split to generate retrieval for") def _add_prompt_args(p: argparse.ArgumentParser) -> None: p.add_argument("--retrieval", required=True, help="Retrieval JSON from previous stage") p.add_argument("--drug-desc", required=True, help="Drug description JSON") p.add_argument("--gene-desc", required=True, help="Gene description JSON") p.add_argument("--template", default=None, help="Prompt template file (optional)") p.add_argument("--out", required=True, help="Output prompts text file") p.add_argument("--cell-line-idx", type=int, default=None) p.add_argument("--max-cases", type=int, default=None) p.add_argument("--seed", type=int, default=42) def _add_infer_args(p: argparse.ArgumentParser) -> None: p.add_argument("--model", required=True, help="HF model path or name") p.add_argument("--prompts", required=True, help="Prompt text file") p.add_argument("--out", required=True, help="Output text file") p.add_argument("--batch-size", type=int, default=4) p.add_argument("--max-new-tokens", type=int, default=512) p.add_argument("--temperature", type=float, default=0.6) p.add_argument("--top-p", type=float, default=0.9) p.add_argument("--dtype", default="bfloat16", choices=["bfloat16", "float16", "float32"]) p.add_argument("--device-map", default="auto") p.add_argument("--chat-template", default=None, help="Optional chat template file to override tokenizer.chat_template") def _add_infer_api_args(p: argparse.ArgumentParser) -> None: p.add_argument("--api-url", required=True, help="API endpoint URL") p.add_argument("--api-model", required=True, help="API model name") p.add_argument("--api-key", default=None, help="API key (or set LLM_DRUG_API_KEY)") p.add_argument("--prompts", required=True, help="Prompt text file") p.add_argument("--out", required=True, help="Output text file") p.add_argument("--max-new-tokens", type=int, default=512) p.add_argument("--temperature", type=float, default=0.6) p.add_argument("--top-p", type=float, default=0.9) p.add_argument("--timeout", type=int, default=60) p.add_argument("--sleep-secs", type=float, default=0.0) def build_parser() -> argparse.ArgumentParser: parser = argparse.ArgumentParser(description="LLM Drug pipeline (DE/DIR) CLI") task_sub = parser.add_subparsers(dest="task", required=True) for task_name in ("de", "dir"): task_parser = task_sub.add_parser(task_name) stage_sub = task_parser.add_subparsers(dest="stage", required=True) prepare_p = stage_sub.add_parser("prepare") _add_prepare_args(prepare_p) retrieve_p = stage_sub.add_parser("retrieve") _add_retrieve_args(retrieve_p) prompt_p = stage_sub.add_parser("prompt") _add_prompt_args(prompt_p) infer_p = stage_sub.add_parser("infer") _add_infer_args(infer_p) infer_api_p = stage_sub.add_parser("infer-api") _add_infer_api_args(infer_api_p) single_p = task_sub.add_parser("single") single_stage = single_p.add_subparsers(dest="stage", required=True) single_prompt = single_stage.add_parser("prompt") single_prompt.add_argument("--pert", required=True, help="Drug/perturbation name") single_prompt.add_argument("--gene", required=True, help="Gene name") single_prompt.add_argument("--cell-line", required=True, help="Cell line name (must exist in template)") single_prompt.add_argument("--mode", default="de", choices=["de", "dir"], help="Prompt type") single_prompt.add_argument("--data-csv", required=True, help="CSV with pert/gene/label/split for retrieval") single_prompt.add_argument("--drug-desc", required=True, help="Drug description JSON") single_prompt.add_argument("--gene-desc", required=True, help="Gene description JSON") single_prompt.add_argument("--drug-sim", required=True, help="Drug similarity JSON") single_prompt.add_argument("--gene-sim", required=True, help="Gene similarity JSON") single_prompt.add_argument("--template", default=None, help="Prompt template file (optional)") single_prompt.add_argument("--out", required=True, help="Output prompt text file") single_prompt.add_argument("--max-candidates", type=int, default=10) single_prompt.add_argument("--budget", type=int, default=10) single_prompt.add_argument("--case-split", default="train", choices=["train", "test", "all"]) single_prompt.add_argument("--seed", type=int, default=42) single_prompt.add_argument("--llm-api-url", default=None, help="LLM API endpoint for fallback similarity") single_prompt.add_argument("--llm-api-model", default=None, help="LLM model name for fallback similarity") single_prompt.add_argument("--llm-api-key", default=None, help="API key (or set LLM_DRUG_API_KEY)") single_prompt.add_argument("--llm-candidate-pool", type=int, default=80) single_prompt.add_argument("--llm-timeout", type=int, default=60) return parser def main(argv: list[str]) -> int: parser = build_parser() args = parser.parse_args(argv) if args.task in ("de", "dir") and args.stage == "prepare": process_cell_line( adata_path=args.h5ad, output_dir=args.out_dir, cell_line_name=args.cell_line, perturbation_col=args.perturbation_col, control_value=args.control_value, train_fraction=args.train_fraction, seed=args.seed, fdr=args.fdr, lfc=args.lfc, pval_neg=args.pval_neg, n_neg=args.n_neg, ) return 0 if args.task in ("de", "dir") and args.stage == "retrieve": build_retrieval_results( data_csv=args.data_csv, drug_sim_json=args.drug_sim, out_json=args.out, gene_sim_json=args.gene_sim, budget=args.budget, seed=args.seed, max_cases=args.max_cases, case_split=args.case_split, ) return 0 if args.task in ("de", "dir") and args.stage == "prompt": generate_prompts( task=args.task, retrieval_json=args.retrieval, drug_desc_json=args.drug_desc, gene_desc_json=args.gene_desc, template_file=args.template, output_file=args.out, cell_line_idx=args.cell_line_idx, max_cases=args.max_cases, seed=args.seed, ) return 0 if args.task in ("de", "dir") and args.stage == "infer": run_inference( model_name=args.model, prompts_file=args.prompts, output_file=args.out, batch_size=args.batch_size, max_new_tokens=args.max_new_tokens, temperature=args.temperature, top_p=args.top_p, dtype=args.dtype, device_map=args.device_map, chat_template_path=args.chat_template, ) return 0 if args.task in ("de", "dir") and args.stage == "infer-api": run_inference_api( api_url=args.api_url, api_model=args.api_model, api_key=args.api_key, prompts_file=args.prompts, output_file=args.out, max_new_tokens=args.max_new_tokens, temperature=args.temperature, top_p=args.top_p, timeout=args.timeout, sleep_secs=args.sleep_secs, ) return 0 if args.task == "single" and args.stage == "prompt": case_split = "" if args.case_split == "all" else args.case_split generate_single_case_prompt( task=args.mode, pert=args.pert, gene=args.gene, cell_line=args.cell_line, data_csv=args.data_csv, drug_desc_json=args.drug_desc, gene_desc_json=args.gene_desc, drug_sim_json=args.drug_sim, gene_sim_json=args.gene_sim, template_file=args.template, output_file=args.out, max_candidates=args.max_candidates, budget=args.budget, case_split=case_split, seed=args.seed, llm_api_url=args.llm_api_url, llm_api_model=args.llm_api_model, llm_api_key=args.llm_api_key, llm_candidate_pool=args.llm_candidate_pool, llm_timeout=args.llm_timeout, ) return 0 parser.error("Unknown stage") return 2 if __name__ == "__main__": raise SystemExit(main(sys.argv[1:]))