mirror of
https://github.com/RYDE-WORK/lnp_ml.git
synced 2026-01-19 20:03:14 +08:00
159 lines
4.7 KiB
Python
159 lines
4.7 KiB
Python
"""数据处理脚本：将原始数据转换为模型可用的格式"""
|
|
|
|
from pathlib import Path
|
|
|
|
import pandas as pd
|
|
import typer
|
|
from loguru import logger
|
|
|
|
from lnp_ml.config import INTERIM_DATA_DIR, PROCESSED_DATA_DIR
|
|
from lnp_ml.dataset import (
|
|
process_dataframe,
|
|
SMILES_COL,
|
|
COMP_COLS,
|
|
HELP_COLS,
|
|
TARGET_REGRESSION,
|
|
TARGET_CLASSIFICATION_PDI,
|
|
TARGET_CLASSIFICATION_EE,
|
|
TARGET_TOXIC,
|
|
TARGET_BIODIST,
|
|
get_phys_cols,
|
|
get_exp_cols,
|
|
)
|
|
|
|
app = typer.Typer()
|
|
|
|
|
|
@app.command()
|
|
def main(
|
|
input_path: Path = INTERIM_DATA_DIR / "internal_corrected.csv",
|
|
output_dir: Path = PROCESSED_DATA_DIR,
|
|
train_ratio: float = 0.56,
|
|
val_ratio: float = 0.14,
|
|
seed: int = 42,
|
|
):
|
|
"""
|
|
处理原始数据并划分训练/验证/测试集。
|
|
|
|
输出文件:
|
|
- train.parquet: 训练集
|
|
- val.parquet: 验证集
|
|
- test.parquet: 测试集
|
|
- feature_columns.txt: 特征列名配置
|
|
"""
|
|
logger.info(f"Loading data from {input_path}")
|
|
df = pd.read_csv(input_path)
|
|
logger.info(f"Loaded {len(df)} samples")
|
|
|
|
# 处理数据
|
|
logger.info("Processing dataframe...")
|
|
df = process_dataframe(df)
|
|
|
|
# 定义要保留的列
|
|
phys_cols = get_phys_cols()
|
|
exp_cols = get_exp_cols()
|
|
|
|
keep_cols = (
|
|
[SMILES_COL]
|
|
+ COMP_COLS
|
|
+ phys_cols
|
|
+ HELP_COLS
|
|
+ exp_cols
|
|
+ TARGET_REGRESSION
|
|
+ TARGET_CLASSIFICATION_PDI
|
|
+ TARGET_CLASSIFICATION_EE
|
|
+ [TARGET_TOXIC]
|
|
+ TARGET_BIODIST
|
|
)
|
|
|
|
# 只保留存在的列
|
|
keep_cols = [c for c in keep_cols if c in df.columns]
|
|
df = df[keep_cols]
|
|
|
|
# 随机打乱并划分
|
|
logger.info("Splitting dataset...")
|
|
df = df.sample(frac=1, random_state=seed).reset_index(drop=True)
|
|
|
|
n = len(df)
|
|
n_train = int(n * train_ratio)
|
|
n_val = int(n * val_ratio)
|
|
|
|
train_df = df.iloc[:n_train]
|
|
val_df = df.iloc[n_train:n_train + n_val]
|
|
test_df = df.iloc[n_train + n_val:]
|
|
|
|
logger.info(f"Train: {len(train_df)}, Val: {len(val_df)}, Test: {len(test_df)}")
|
|
|
|
# 保存
|
|
output_dir.mkdir(parents=True, exist_ok=True)
|
|
|
|
train_path = output_dir / "train.parquet"
|
|
val_path = output_dir / "val.parquet"
|
|
test_path = output_dir / "test.parquet"
|
|
|
|
train_df.to_parquet(train_path, index=False)
|
|
val_df.to_parquet(val_path, index=False)
|
|
test_df.to_parquet(test_path, index=False)
|
|
|
|
logger.success(f"Saved train to {train_path}")
|
|
logger.success(f"Saved val to {val_path}")
|
|
logger.success(f"Saved test to {test_path}")
|
|
|
|
# 保存列名配置
|
|
config_path = output_dir / "feature_columns.txt"
|
|
with open(config_path, "w") as f:
|
|
f.write("# Feature columns configuration\n\n")
|
|
f.write(f"# SMILES\n{SMILES_COL}\n\n")
|
|
f.write(f"# comp token [{len(COMP_COLS)}]\n")
|
|
f.write("\n".join(COMP_COLS) + "\n\n")
|
|
f.write(f"# phys token [{len(phys_cols)}]\n")
|
|
f.write("\n".join(phys_cols) + "\n\n")
|
|
f.write(f"# help token [{len(HELP_COLS)}]\n")
|
|
f.write("\n".join(HELP_COLS) + "\n\n")
|
|
f.write(f"# exp token [{len(exp_cols)}]\n")
|
|
f.write("\n".join(exp_cols) + "\n\n")
|
|
f.write("# Targets\n")
|
|
f.write("## Regression\n")
|
|
f.write("\n".join(TARGET_REGRESSION) + "\n")
|
|
f.write("## PDI classification\n")
|
|
f.write("\n".join(TARGET_CLASSIFICATION_PDI) + "\n")
|
|
f.write("## EE classification\n")
|
|
f.write("\n".join(TARGET_CLASSIFICATION_EE) + "\n")
|
|
f.write("## Toxic\n")
|
|
f.write(f"{TARGET_TOXIC}\n")
|
|
f.write("## Biodistribution\n")
|
|
f.write("\n".join(TARGET_BIODIST) + "\n")
|
|
|
|
logger.success(f"Saved feature config to {config_path}")
|
|
|
|
# 打印统计信息
|
|
logger.info("\n=== Dataset Statistics ===")
|
|
logger.info(f"Total samples: {n}")
|
|
logger.info(f"SMILES unique: {df[SMILES_COL].nunique()}")
|
|
|
|
# 缺失值统计
|
|
logger.info("\nMissing values in targets:")
|
|
for col in TARGET_REGRESSION + [TARGET_TOXIC]:
|
|
if col in df.columns:
|
|
missing = df[col].isna().sum()
|
|
logger.info(f" {col}: {missing} ({100*missing/n:.1f}%)")
|
|
|
|
# PDI 分布
|
|
if all(c in df.columns for c in TARGET_CLASSIFICATION_PDI):
|
|
pdi_sum = df[TARGET_CLASSIFICATION_PDI].sum()
|
|
logger.info(f"\nPDI distribution:")
|
|
for col, count in pdi_sum.items():
|
|
logger.info(f" {col}: {int(count)}")
|
|
|
|
# EE 分布
|
|
if all(c in df.columns for c in TARGET_CLASSIFICATION_EE):
|
|
ee_sum = df[TARGET_CLASSIFICATION_EE].sum()
|
|
logger.info(f"\nEE distribution:")
|
|
for col, count in ee_sum.items():
|
|
logger.info(f" {col}: {int(count)}")
|
|
|
|
|
|
if __name__ == "__main__":
|
|
app()
|
|
|