Getting it into your agent
One page per mod, every tool's command on it. A separate URL per tool would split the same page into five that compete with each other.
npx skills add InternScience/ChemClaw --skill iupac-to-smilesgit clone --depth 1 https://github.com/InternScience/ChemClawWrote this? Show the measurements
A badge with what this costs and how it scanned, read live from this page, so it follows the numbers instead of freezing them. Markdown for a README, HTML for a documentation site or a project page.
[](https://agentmods.dev/skills/internscience/chemclaw/iupac-to-smiles)<a href="https://agentmods.dev/skills/internscience/chemclaw/iupac-to-smiles"><img src="https://agentmods.dev/badge/skills/internscience/chemclaw/iupac-to-smiles/github.svg" alt="Measured on agentmods" height="20"></a>Or the 80×15 button, for a site that already has a row of RSS and ATOM ones. Only the verdict fits; the numbers stay here.
<a href="https://agentmods.dev/skills/internscience/chemclaw/iupac-to-smiles"><img src="https://agentmods.dev/badge/skills/internscience/chemclaw/iupac-to-smiles.svg" alt="Reviewed on agentmods" width="80" height="20"></a>What it costs to keep this loaded
Counted locally with the o200k_base tokenizer, which is exact for GPT models; Claude uses its own tokenizer and its counts differ. Treat this as one consistent yardstick across the catalogue rather than a bill. Prices are per million input tokens.
| Model | Per session | Once invoked |
|---|---|---|
| Fable 5.1 | $0.00034 | $0.02023 |
| Opus 5 | $0.00017 | $0.01012 |
| Sonnet 5 | $0.00007 | $0.00405 |
| Haiku 4.5 | $0.00003 | $0.00202 |
Grade A, and why
iupac-to-smiles scanned grade A with 0 findings against 26 rules in 11 categories — prompt injection, anti-refusal, data exfiltration, privilege escalation, supply chain, agent snooping, system-prompt leakage, SSRF and excessive agency — measured 10d ago.
A static scan of the body, not an audit. Every finding is printed with the line that produced it so you can judge whether it matters here. A mod is markdown that instructs an agent; that is exactly why what it instructs is worth reading.
Nothing flagged
None of the 26 patterns this scan looks for appear in this file: no shell pipes, no recursive deletes, no credential paths, no hidden text, no instruction-override or anti-refusal phrasing, no agent-config snooping. That is not a guarantee, it is the absence of the things that are checkable.
How it starts
The opening of the file, as written. The whole thing — 230 lines — stays where its author put it; the contents beside it link to each section on GitHub.
IUPAC Name to SMILES Converter
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。
触发条件
- 用户提供 IUPAC 名称并要求转换
- 提到"SMILES"、"化学名称转换"
- 说"name to smiles"、"IUPAC 转 SMILES"
- 提到聚合物名称（如
poly[...]）
功能
- ✅ 完全使用 OPSIN API（剑桥大学）- 不再依赖 PubChem
- ✅ 聚合物智能解析 - 自动识别
poly[...]、poly(...)格式 - ✅ 单体提取 - 从聚合物名称中提取单体并解析
- ✅ 连接基团识别 - 自动识别 oxy、thio、imino 等连接基团
- ✅ 批量转换 - 支持多个名称同时转换
- ✅ 分子信息 - 返回分子式、分子量等（普通化合物）
- ✅ 聚合物说明 - 生成聚合物结构说明
聚合物解析逻辑
对于聚合物名称如 poly[oxy(1-methylethylene)]：
- 识别聚合物前缀:
poly[...] - 提取括号内容:
oxy(1-methylethylene) - 解析连接基团:
oxy→ 氧原子-O- - 解析单体:
1-methylethylene→ 通过 OPSIN 转换为 SMILES - 组合结果: 生成聚合物 SMILES 和说明
支持的连接基团
| 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 |
使用方法
对话框中使用
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]
命令行使用
# 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
参数说明
| 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 |
输出示例
简单化合物
{
"status": "success",
"results": [
{
"input_name": "ethanol",
"smiles": "CCO",
"isomeric_smiles": "CCO",
"molecular_formula": "C2H6O",
"molecular_weight": 46.07,
"source": "OPSIN",
"status": "success",
"type": "simple"
}
]
}
What ships with it
3 files beside SKILL.md in the same directory: the scripts, references and assets a skill reads on demand. Not counted in the per-session cost; read them before you install if any of them is executable.
What this file has done since we first saw it
Hashed on every crawl. A supply-chain change to an agent config is a question of when, not whether, so the history is kept rather than the latest state alone.
- 10d ago First seen · 230 lines · 34 tokens per session scan A 6362d19ef158
iupac-to-smiles is a skill published in the GitHub repository InternScience/ChemClaw (52 stars, last pushed 5mo ago), licensed MIT. It adds 34 tokens to every session and 2,023 once invoked, about $0.0002 per session on Opus 5. A static security scan graded it A with 0 findings. No closer match exists in the catalogue, so it is treated as the original; first seen 2026-08-30.
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