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mw_tool: optimize

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This commit is contained in:
flt6
2025-08-01 23:55:04 +08:00
parent 8b5ce6c445
commit 91f42cecb4
1 changed files with 20 additions and 23 deletions
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41
mw_tool/main.py
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@ -23,20 +23,25 @@ def search_compound(query):
if comp:
compounds = pcp.get_compounds(query, 'smiles', listkey_count=3)
except Exception:
pass
st.error("使用smiles精确查询失败")
# 尝试通过化学式搜索
if not (isinstance(compounds, list) and len(compounds) != 0):
compounds = pcp.get_compounds(query, 'formula', listkey_count=3)
try:
compounds = pcp.get_compounds(query, 'formula', listkey_count=3)
except Exception:
st.error("使用化学式精确查询失败")
if not (isinstance(compounds, list) and len(compounds) != 0):
# 尝试通过名称搜索
compounds = pcp.get_compounds(query, 'name', listkey_count=3)
if isinstance(compounds, list) and len(compounds) > 0:
st.info("成功查询物质基本信息，正在获取更多数据。")
return compounds[0]
else:
return None
except Exception as e:
st.error(f"搜索时发生错误: {str(e)}")
# raise e
return None
def calculate_molecular_weight_from_smiles(smiles):
@ -87,25 +92,12 @@ def get_pubchem_properties(compound):
'boiling_point': None
}
# 首先检查compound对象是否直接有属性
density = getattr(compound, 'density', None)
melting_point = getattr(compound, 'melting_point', None)
boiling_point = getattr(compound, 'boiling_point', None)
if density:
properties['density'] = density
if melting_point:
properties['melting_point'] = melting_point
if boiling_point:
properties['boiling_point'] = boiling_point
# 如果没有，尝试通过CID获取更多属性
cid = compound.cid
# 尝试获取物理化学性质相关的记录
try:
url = f"https://pubchem.ncbi.nlm.nih.gov/rest/pug_view/data/compound/{cid}/JSON?response_type=display"
data = requests.get(url, timeout=10).json()
url = f"https://pubchem.ncbi.nlm.nih.gov/rest/pug_view/data/compound/{cid}/JSON?heading=Experimental+Properties"
data = requests.get(url, timeout=3).json()
for section in data["Record"]["Section"]:
if section["TOCHeading"] == "Chemical and Physical Properties":
for sub in section["Section"]:
@ -245,11 +237,11 @@ with col1:
pubchem_properties = get_pubchem_properties(compound)
compound_data = {
'name': compound.iupac_name or compound.synonyms[0] if compound.synonyms else "未知",
'name': compound.iupac_name,
'cid': compound.cid,
'formula': compound.molecular_formula,
'molecular_weight': compound.molecular_weight,
'melting_point': getattr(compound, 'melting_point', None),
'density_src': pubchem_properties['density'],
"density_src": pubchem_properties['density'],
'melting_point_src': pubchem_properties['melting_point'],
'boiling_point_src': pubchem_properties['boiling_point'],
'smiles': compound.canonical_smiles,
@ -315,8 +307,13 @@ with col2:
with info_col2:
st.metric("化学式", data['formula'])
if data['melting_point']:
st.metric("熔点 (°C)", data['melting_point'])
if data.get("cid"):
st.markdown("### 其他数据")
st.page_link(f"https://pubchem.ncbi.nlm.nih.gov/compound/{data['cid']}",label="**访问PubChem**")
st.image(f"https://pubchem.ncbi.nlm.nih.gov/image/imgsrv.fcgi?cid={data['cid']}&t=s","结构式")
# st.button("访问PubChem",on_click=lambda :st.dire)
# if data['melting_point']:
# st.metric("熔点 (°C)", data['melting_point'])
# # 显示分子结构图
# if data.get('inchi') or data.get('smiles'):
# st.markdown("分子结构图")