القائمة
预测分子的生成熵
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
| 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
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