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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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Baseado na classificação ocupacional SOC
Extract structured chemical compound characterization data from chemistry supplementary material documents (PDF/Markdown). 从化学论文补充材料(PDF/Markdown)中提取结构化化合物表征数据。 Use when Kimi needs to extract compound properties including NMR spectra, HRMS, HPLC data, melting points, optical rotation, and yield information from chemistry research papers or supplementary materials. 支持提取NMR谱图、HRMS、HPLC数据、熔点、旋光度、产率等信息。 Supports both single compound extraction and batch extraction of all compounds. 支持单个化合物提取和批量提取所有化合物。
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Extract DFT calculation coordinates from PDF files and generate Gaussian gjf files. 从PDF文件中提取DFT计算坐标并生成Gaussian gjf输入文件。 Supports batch processing with separate output folders for each PDF. 支持批量处理，每个PDF单独生成输出文件夹。
Predict and visualize MS/MS spectra from a single SMILES using the fioRa online app. Use when the user wants a mass spectrum, MGF/MSP output, or a plotted stick spectrum from SMILES, with optional custom Name, precursor type, collision energy, and instrument settings.
Predict liquid-phase ¹H and ¹³C NMR chemical shifts from a SMILES string using NMRNet (deep learning, SE(3)-Transformer). Outputs per-atom shift values (ppm) and Lorentzian-broadened spectrum PNG files.
| 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 |