lingyuzeng
8071a141ee
Keep key validation outputs and analysis tables tracked directly, package analysis plot PNGs into a small tar.gz backup, and add analysis scripts plus tests so the stored results remain reproducible without flooding git with large image trees.
scripts
这些脚本都基于 macro_lactone_toolkit.* 的正式包接口，不再依赖旧的 src.* 模块。
batch_process.py: 读取分子 CSV，输出 flatfragments.csv、errors.csv和处理摘要 JSONbatch_process_ring16.py: 固定--ring-size 16的批处理入口batch_process_multi_rings.py: 自动识别 12-20 元环的批处理入口analyze_fragments.py: 读取 flat fragment CSV，生成位置统计、性质汇总和频率图generate_sdf_and_statistics.py: 读取 flat fragment CSV，生成 cleavage 统计 JSON 和 3D SDFtylosin_splicer.py: 使用macro_lactone_toolkit.splicing.*做简单拼接
推荐工作流：
python scripts/batch_process.py --input molecules.csv --output fragments.csv --errors-output errors.csv
python scripts/analyze_fragments.py --input fragments.csv --output-dir analysis
python scripts/generate_sdf_and_statistics.py --input fragments.csv --output-dir sdf_output