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抽象出来smiles的母核结构

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mm644706215
2025-03-19 22:02:03 +08:00
parent d5f510ce2c
commit 8960d56f61
2 changed files with 6 additions and 0 deletions
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macro_example/tylo_core.txt Normal file
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O=C1C[C@@H](O)[*][*sugar*][*]C[*]C(=O)/C=C/[*]=C/[*sugar*][*]O1

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macro_example/tylo_core_draft.txt Normal file
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[C@H]1([*:1]/C=C(\C)/C=C/C(=O)[C@H](C)C[C@@H]([*:2][C@@H](C)[C@H](O)CC(=O)O1)CC=O)CC
[C@H]1([*sugar*]/C=C(\C)/C=C/C(=O)[*]C[C@@H]([*sugar*][C@@H](C)[C@H](O)CC(=O)O1)CC=O)CC
[C@H]1([*sugar*]/C=C(\C)/C=C/C(=O)[*]C[*][*sugar*][C@@H](C)[C@H](O)CC(=O)O1)CC
O=C1C[C@@H](O)[*:15][*:17][*:18]C[*:23]C(=O)/C=C/[*:28]=C/[*:7][*:8]O1
O=C1C[C@@H](O)[*][*sugar*][*]C[*]C(=O)/C=C/[*]=C/[*sugar*][*]O1