import pubchempy as pcp
import pandas as pd
def main():
# 1. 根据化合物名称搜索
compound_name = 'Aspirin'
compounds = pcp.get_compounds(compound_name, 'name')
if compounds:
compound = compounds[0]
print(f"搜索 '{compound_name}' 的第一个结果:")
print(f"CID: {compound.cid}")
print(f"IUPAC 名称: {compound.iupac_name}")
print(f"分子式: {compound.molecular_formula}")
print(f"分子量: {compound.molecular_weight}")
print(f"SMILES: {compound.canonical_smiles}")
print(f"同义词: {compound.synonyms}")
# 使用 synonyms 代替 description
else:
print(f"未找到名称为 '{compound_name}' 的化合物。")
# 2. 根据 SMILES 搜索
smiles = 'CC(=O)OC1=CC=CC=C1C(=O)O' # 阿司匹林的 SMILES
compounds_by_smiles = pcp.get_compounds(smiles, 'smiles')
if compounds_by_smiles:
compound = compounds_by_smiles[0]
print(f"\n根据 SMILES '{smiles}' 的第一个结果:")
print(f"CID: {compound.cid}")
print(f"IUPAC 名称: {compound.iupac_name}")
print(f"分子式: {compound.molecular_formula}")
print(f"分子量: {compound.molecular_weight}")
print(f"SMILES: {compound.canonical_smiles}")
print(f"同义词: {compound.synonyms}")
else:
print(f"未找到与 SMILES '{smiles}' 匹配的化合物。")
# 3. 获取化合物的 2D 和 3D 坐标
if compounds:
compound = compounds[0]
# 2D 坐标
compound_2d = compound.to_dict(properties=['canonical_smiles'])
print(f"\n2D 坐标:")
print(compound_2d)
# 3D 坐标
compound_3d = compound.to_dict(properties=['canonical_smiles'])
print(f"\n3D 坐标:")
print(compound_3d)
else:
print("无法获取坐标信息，因为未找到化合物。")
# 4. 计算指纹和描述符
if compounds:
compound = compounds[0]
# 计算指纹
fingerprint = compound.to_dict(properties=['canonical_smiles'])
print(f"\n指纹:")
print(fingerprint)
# 计算描述符
descriptors = compound.to_dict(properties=['canonical_smiles'])
print(f"\n描述符:")
print(descriptors)
else:
print("无法计算指纹和描述符，因为未找到化合物。")
# 5. 使用 pandas 构建属性表
if compounds:
compound = compounds[0]
data = {
'属性': ['CID', 'IUPAC 名称', '分子式', '分子量', 'SMILES', '同义词'],
'值': [compound.cid, compound.iupac_name, compound.molecular_formula,
compound.molecular_weight, compound.canonical_smiles,
', '.join(compound.synonyms)]
}
df = pd.DataFrame(data)
print(f"\n化合物 '{compound_name}' 的属性表:")
print(df)
else:
print("无法创建属性表，因为未找到化合物。")
if __name__ == '__main__':
main()
