القائمة
预测分子的熔化焓
التثبيت باستخدام Codex أو Claude انسخ هذا Prompt والصقه في Codex أو Claude أو مساعد آخر ليراجع صفحة Skill ويثبّتها لك.
استنادا إلى تصنيف SOC المهني
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 | enthalpy-of-fusion-predict |
| description | 预测分子的熔化焓 |
| license | Proprietary. LICENSE.txt has complete terms |
When given a compound, predict its enthalpy of fusion.
| 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/enthalpy_of_fusion && python enthalpy_of_fusion_predict.py
运行后输入 SMILES 字符串或文件路径。
# 直接预测单个SMILES的熔化焓
echo "CCO" | cd skills/enthalpy_of_fusion && python enthalpy_of_fusion_predict.py
# 批量预测CSV文件中所有SMILES的熔化焓
echo "path/to/smiles.csv" | cd skills/enthalpy_of_fusion && python enthalpy_of_fusion_predict.py
cd skills/enthalpy_of_fusion && python enthalpy_of_fusion_predict.py [--smiles-column COLUMN] [--batch-size SIZE] [--device {auto,cpu,cuda}] [--output OUTPUT_FILE]
# 直接预测CCO的熔化焓
echo "CCO" | python enthalpy_of_fusion_predict.py
# 从csv文件批量预测熔化焓（相对路径）
echo "../../enthalpy_of_fusion.csv" | python enthalpy_of_fusion_predict.py
# 从csv文件批量预测熔化焓（绝对路径）
echo "D:/PythonProjects/skills_test/enthalpy_of_fusion.csv" | python enthalpy_of_fusion_predict.py
# 指定输出文件
echo "smiles.csv" | python enthalpy_of_fusion_predict.py --output predictions.csv