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预测分子的生成熵
Install with Codex or Claude Copy this prompt, paste it into Codex, Claude, or another assistant, and let it review the skill page and install it for you.
Based on SOC occupation classification
Use this skill when user wants to view one or multiple PDB / SDF files in the 3D structure viewer. Trigger when user mentions: open pdb, open sdf, 3D structure, view protein, view molecule, or provides local .pdb/.sdf file(s) to view. Supports viewing multiple files simultaneously by chaining path parameters with '&'.
When the service is deployed on a cloud server, use this skill when the user provide a file path and ask to download to their personal computer. This skill upload a file to Alibaba Cloud OSS and generate a shareable preview link for users to download easily. Trigger especially when user mentions: download file, upload to OSS, cloud storage upload, view image, preview image, generate share link, preview file via URL, or provides a local file path that needs to be shared online.
输入PDB ID，获取相应的PDB文件
预测化合物的admet性质
Build the final collection report in two steps: model writes a report template, then script injects each paper's Brief Conclusion and abs URL from summary.md by arXiv-id placeholders.
Tool-only paper processing skill with a manual language parameter: supports batch artifact download for many papers or single-paper download, then the model manually reads source/PDF and writes summary.md in the selected language. Use when per-paper comprehension should be model-driven instead of script-generated.
| name | entropy-of-formation-predict |
| description | 预测分子的生成熵 |
| license | Proprietary. LICENSE.txt has complete terms |
When given a compound, predict its entropy of formation.
| 参数名 | 类型 | 必填 | 描述 |
|---|---|---|---|
smiles | string | 是 | SMILES字符串或包含SMILES的文件路径（通过标准输入传递） |
output | string | 否 | 输出文件路径，不指定时：单条SMILES输出到终端，CSV文件写回原文件 |
smiles-column | string | 否 | CSV文件中SMILES列的名称，不指定时自动检测 |
batch-size | integer | 否 | 推理批处理大小，默认32 |
device | string | 否 | 推理设备：auto, cpu, cuda，默认auto |
cd skills/entropy_of_formation && python entropy_of_formation_predict.py
运行后输入 SMILES 字符串或文件路径。
# 直接预测单个SMILES的生成熵
echo "CCO" | cd skills/entropy_of_formation && python entropy_of_formation_predict.py
# 批量预测CSV文件中所有SMILES的生成熵
echo "path/to/smiles.csv" | cd skills/entropy_of_formation && python entropy_of_formation_predict.py
cd skills/entropy_of_formation && python entropy_of_formation_predict.py [--smiles-column COLUMN] [--batch-size SIZE] [--device {auto,cpu,cuda}] [--output OUTPUT_FILE]
# 直接预测CCO的生成熵
echo "CCO" | python entropy_of_formation_predict.py
# 从csv文件批量预测生成熵（相对路径）
echo "../../entropy_of_formation.csv" | python entropy_of_formation_predict.py
# 从csv文件批量预测生成熵（绝对路径）
echo "D:/PythonProjects/skills_test/entropy_of_formation.csv" | python entropy_of_formation_predict.py
# 指定输出文件
echo "smiles.csv" | python entropy_of_formation_predict.py --output predictions.csv