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.
1.1 KiB
1.1 KiB
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
pixi install
pixi run pytest
pixi run python -c "import macro_lactone_toolkit"
第一次分析
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)
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。