df =pd.read_excel("D:\HBVdata\HBV_P.xlsx") smile_list =df['Smiles'].tolist() mols =[Chem.MolFromSmiles(smile) for smile in smile_list] dg =pd.read_csv("D:\HBVdata\hbvfrag_recap_delete_duplicate.csv") smi_list =dg['mol'].tolist() submols =[Chem.MolFromSmarts(smi) for smi in smi_list] counts =[] for submol in submols: matches = [mol.GetSubstructMatches(submol) for mol in mols] counts.append(len(matches)) total_count = sum(counts) frequencies = [count / total_count for count in counts] for fragment, frequency in zip(smi_list, frequencies): print(f"{fragment}: {frequency}")这段代码如何将输出结果保存到excel

要将输出结果保存到Excel文件中，可以使用pandas库中的DataFrame和ExcelWriter方法。可以按照以下步骤进行修改：

1. 将print语句的输出结果存储在一个列表中，例如：

results = []
for fragment, frequency in zip(smi_list, frequencies):
    results.append([fragment, frequency])

2. 将列表转换为DataFrame格式，并命名列名：

df_results = pd.DataFrame(results, columns=['Fragment', 'Frequency'])

3. 使用ExcelWriter方法将DataFrame写入Excel文件：

with pd.ExcelWriter('output.xlsx') as writer:
    df_results.to_excel(writer, index=False)

其中，'output.xlsx'是你想要输出的Excel文件名，index=False表示不保存行索引。

完整代码如下：

import pandas as pd
from rdkit import Chem

df = pd.read_excel("D:\HBVdata\HBV_P.xlsx")
smile_list = df['Smiles'].tolist()
mols = [Chem.MolFromSmiles(smile) for smile in smile_list]

dg = pd.read_csv("D:\HBVdata\hbvfrag_recap_delete_duplicate.csv")
smi_list = dg['mol'].tolist()
submols = [Chem.MolFromSmarts(smi) for smi in smi_list]

counts = []
for submol in submols:
    matches = [mol.GetSubstructMatches(submol) for mol in mols]
    counts.append(len(matches))

total_count = sum(counts)
frequencies = [count / total_count for count in counts]

results = []
for fragment, frequency in zip(smi_list, frequencies):
    results.append([fragment, frequency])

df_results = pd.DataFrame(results, columns=['Fragment', 'Frequency'])

with pd.ExcelWriter('output.xlsx') as writer:
    df_results.to_excel(writer, index=False)