rdkit mol 属性操作

源码

https://github.com/rdkit/rdkit/blob/master/rdkit/Chem/PropertyMol.py

get set has 都有，基本也就可以向mol对象添加新属性了，比如图谱之类

 

>>> pm = PropertyMol(m)
>>> pm.GetProp('_Name')
'benzene.mol'
>>> pm.SetProp('MyProp','foo')
>>> pm.HasProp('MyProp')

 >>> pm2 = pickle.loads(pickle.dumps(pm))
     >>> Chem.MolToSmiles(pm2)
     'c1ccccc1'
     >>> pm2.GetProp('_Name')
     'benzene.mol'
     >>> pm2.HasProp('MyProp')
     1
     >>> pm2.GetProp('MyProp')
     'foo'
     >>> pm2.HasProp('MissingProp')
     0