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将 IUPAC 化学名称转换为 SMILES 字符串。完全使用 OPSIN API，支持聚合物智能解析。
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Based on SOC occupation classification
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| name | iupac-to-smiles |
| description | 将 IUPAC 化学名称转换为 SMILES 字符串。完全使用 OPSIN API，支持聚合物智能解析。 |
| trigger | ["IUPAC","SMILES","化学名称","分子式","name to smiles","名称转换","聚合物","poly"] |
将 IUPAC 化学名称转换为 SMILES 字符串，完全使用 OPSIN API，支持聚合物智能解析。
poly[...]）poly[...]、poly(...) 格式对于聚合物名称如 poly[oxy(1-methylethylene)]：
poly[...]oxy(1-methylethylene)oxy → 氧原子 -O-1-methylethylene → 通过 OPSIN 转换为 SMILES| 名称 | SMILES | 说明 |
|---|---|---|
| oxy | O | 氧桥 -O- |
| thio | S | 硫桥 -S- |
| imino | NH | 亚氨基 -NH- |
| carbonyl | C=O | 羰基 |
| ester | C(=O)O | 酯基 |
| amide | C(=O)N | 酰胺基 |
把 ethanol 转成 SMILES
IUPAC: 2-hydroxypropanoic acid，转 SMILES
poly[oxy(1-methylethylene)] 转 SMILES
批量转换：ethanol, benzene, poly[oxyethylene]
# 单个名称转换
python3 scripts/iupac_to_smiles.py --name "ethanol"
# 聚合物转换
python3 scripts/iupac_to_smiles.py --name "poly[oxy(1-methylethylene)]"
# 批量转换
python3 scripts/iupac_to_smiles.py --names "ethanol,benzene,poly[oxyethylene]"
# 从文件读取
python3 scripts/iupac_to_smiles.py --input names.txt --output results.json
# 指定输出格式
python3 scripts/iupac_to_smiles.py --name "aspirin" --format csv
| 参数 | 简写 | 说明 | 默认值 |
|---|---|---|---|
--name | -n | 单个 IUPAC 名称 | - |
--names | -N | 多个名称（逗号分隔） | - |
--input | -i | 输入文件（每行一个名称） | - |
--output | -o | 输出文件路径 | 自动生成 |
--format | -f | 输出格式：json/csv | json |
--quiet | -q | 安静模式 | false |
{
"status": "success",
"results": [
{
"input_name": "ethanol",
"smiles": "CCO",
"isomeric_smiles": "CCO",
"molecular_formula": "C2H6O",
"molecular_weight": 46.07,
"source": "OPSIN",
"status": "success",
"type": "simple"
}
]
}
{
"status": "success",
"results": [
{
"input_name": "poly[oxy(1-methylethylene)]",
"status": "success",
"type": "polymer",
"polymer_info": {
"is_polymer": true,
"monomers": [
{"name": "1-methylethylene", "position": "repeat_unit"}
],
"linkers": [
{"name": "oxy", "smiles": "O", "position": "backbone"}
]
},
"monomer_results": [
{
"name": "1-methylethylene",
"smiles": "CC(C)",
"status": "success"
}
],
"polymer_smiles": "*OCC(C)*",
"final_smiles": "*OCC(C)*",
"explanation": "连接基团：oxy | 单体 SMILES: CC(C) | 聚合物 SMILES: *OCC(C)*"
}
]
}
input_name,smiles,status,type,monomer_count,explanation
ethanol,CCO,success,simple,,
poly[oxy(1-methylethylene)],*OCC(C)*,success,polymer,1,连接基团：oxy | 单体 SMILES: CC(C)
pip install rdkit requests
输入：poly[oxy(1-methylethylene)]
解析:
- 聚合物类型：bracketed
- 连接基团：oxy → O
- 单体：1-methylethylene → CC(C)
输出：*OCC(C)* (聚环氧丙烷)
输入：poly[oxyethylene]
解析:
- 聚合物类型：bracketed
- 连接基团：oxy → O
- 单体：ethylene → CC
输出：*OCC* (聚环氧乙烷)
输入：poly(methyl methacrylate)
解析:
- 聚合物类型：bracketed
- 单体：methyl methacrylate
输出：*CC(C)(C(=O)OC)* (PMMA)
| 错误 | 说明 | 解决方案 |
|---|---|---|
Name not found | OPSIN 无法识别名称 | 检查拼写，尝试更简单的名称 |
API error | OPSIN API 调用失败 | 检查网络连接 |
Parse error | 聚合物解析失败 | 提供更标准的聚合物名称 |