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update max_ratio to 0.8
#1
by zhilian1 - opened
- fragment_processor.py +1 -1
fragment_processor.py
CHANGED
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@@ -47,7 +47,7 @@ def count_heavy_atoms(smi):
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return heavy_count
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-
def fragmentize_molecule(smiles_string: str, max_ratio: float = 0.
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"""
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对单个分子进行 fragment 化处理:
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1. 将 SMILES 字符串写入临时文件(同时写入标题信息)
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return heavy_count
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+
def fragmentize_molecule(smiles_string: str, max_ratio: float = 0.8) -> pd.DataFrame:
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"""
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对单个分子进行 fragment 化处理:
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1. 将 SMILES 字符串写入临时文件(同时写入标题信息)
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