AL
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alphafold
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数据与复现
BI
bio-reaction-enumeration
维护者 FreedomIntelligence · 最近更新 2026年4月1日
Enumerates chemical libraries through reaction SMARTS transformations using RDKit. Generates virtual compound libraries from building blocks using defined chemical reactions with product validation. Use when creating combinatorial libraries or enumerating products from synthetic routes.
原始来源
FreedomIntelligence/OpenClaw-Medical-Skills
https://github.com/FreedomIntelligence/OpenClaw-Medical-Skills/tree/main/skills/bio-reaction-enumeration
- 维护者
- FreedomIntelligence
- 许可
- MIT
- 最近更新
- 2026年4月1日
技能摘要
来自 SKILL.md 的关键信息
核心说明
- Python：AllChem.ReactionFromSmarts()，rxn.RunReactants() (RDKit)。
- 生成 combinatorial 库 ，面向 my building blocks" → Enumerate virtual compound libraries by applying reaction SMARTS transformations to sets of building-block molecules，producing 、 validating all product combinations ，用于 defined synthetic route. Python：AllChem.ReactionFromSmarts()，rxn.RunReactants() (RDKit)。
- 生成 virtual compound libraries ，使用 reaction SMARTS。
- amide_rxn = AllChem.ReactionFromSmarts( 'C：1O.[N：3]>>C：1[N：3]' )。
原始文档
SKILL.md 摘录
Reaction SMARTS Basics
from rdkit import Chem
from rdkit.Chem import AllChem
## Validate reaction definition
n_errors = amide_rxn.Validate()
if n_errors[0] == 0:
print('Reaction is valid')
## Run reaction
acid = Chem.MolFromSmiles('CC(=O)O')
amine = Chem.MolFromSmiles('CCN')
products = amide_rxn.RunReactants((acid, amine))
适用场景
- 适合在creating combinatorial libraries 或 enumerating products ，面向 synthetic routes时使用。
不适用场景
- Do not rely on this catalog entry alone ，用于 installation 或 maintenance details。
上游相关技能
- molecular-io - Save enumerated libraries
- molecular-descriptors - Filter by properties
- admet-prediction - Screen for drug-likeness
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