lingyuzeng
3e07402f4e
Add a public numbering module and route fragmenting, validation, and scaffold preparation through the canonical numbering entry. Rewrite the repository entry docs around the fixed numbering contract, add MkDocs landing pages, and document the mirror mapping used for medicinal-chemistry comparisons. Also refresh the validation analysis reports to explain the canonical-versus-mirrored numbering relationship.
40 lines
1.1 KiB
Markdown
40 lines
1.1 KiB
Markdown
# 快速开始
|
|
|
|
这页只放最短路径：安装、验证、第一次调用。
|
|
|
|
## 安装与验证
|
|
|
|
```bash
|
|
pixi install
|
|
pixi run pytest
|
|
pixi run python -c "import macro_lactone_toolkit"
|
|
```
|
|
|
|
## 第一次分析
|
|
|
|
```python
|
|
from macro_lactone_toolkit import MacroLactoneAnalyzer, MacrolactoneFragmenter
|
|
|
|
analyzer = MacroLactoneAnalyzer()
|
|
fragmenter = MacrolactoneFragmenter()
|
|
|
|
print(analyzer.get_valid_ring_sizes("O=C1CCCCCCCCCCCCCCO1"))
|
|
print(fragmenter.number_molecule("O=C1CCCCCCCCCCCCCCO1").position_to_atom)
|
|
```
|
|
|
|
```bash
|
|
pixi run macro-lactone-toolkit analyze --smiles "O=C1CCCCCCCCCCCCCCO1"
|
|
pixi run macro-lactone-toolkit number --smiles "O=C1CCCCCCCCCCCCCCO1"
|
|
pixi run macro-lactone-toolkit fragment --smiles "O=C1CCCC(C)CCCCCCCCCCO1" --parent-id mol_001
|
|
```
|
|
|
|
## 你需要记住的规则
|
|
|
|
- `1 = 内酯羰基碳`
|
|
- `2 = 相邻酯氧`
|
|
- `3..N = 从 2 位出发沿环唯一图遍历顺序继续编号`
|
|
- 16 元环镜像映射固定为 `p_mirror = ring_size - p + 3`
|
|
- 不支持 `clockwise` / `anticlockwise` 参数
|
|
|
|
如果你要继续往下看，去 [user-guide/index.md](user-guide/index.md)。
|