Dear Greg,
Thanks.
As for
In [19]: frags = Chem.GetMolFrags(nm,asMols=True)
In [20]: [AllChem.CalcMolFormula(x) for x in frags]
Out[20]: ['C4H5N3O', 'C6H6']
Is it possible to directly get 'C6H5+' instead of 'C6H6'?
As for the difference between ExactMolWt() and MolWt(). The confusion is
from the following case:
>>>[Chem.MolToSmiles(x) for x in frags]
['Cc1nncc(O)n1', 'c1ccccc1']
>>> Descriptors.MolWt(Chem.MolFromSmiles('Cc1nncc(O)n1'))
111.10399999999998
>>> Descriptors.MolWt(Chem.MolFromSmiles('c1ccccc1'))
78.11399999999999
>>> [Descriptors.ExactMolWt(x) for x in frags]
[111.04326178, 78.046950192]
By far, every thing is perfect.
But if I use
>>>[Descriptors.MolWt(x) for x in frags]
[5.04, 6.048]
It looks I can get correct mass by MolWt() if I transfer mol to Smiles
format, and transfer Smiles format back to mol. However, if I directly
apply MolWt() on the original mol, I got weird results.
Yingfeng
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