Hi, Alexis,
Why don’t you output the molecule as “Smiles” format since the “Smarts” you
wanted to output was really a molecule.
And it is possible to remove the dummy atom via mol object. For example:
In [26]: x = Chem.MolFromSmiles('CC*')
In [27]: x.GetSubstructMatch(Chem.MolFromSmiles('*'))
Dear Rdkiters,
I sometimes get smarts from mol in atomic number notation such as:
[#6]-[#7+]1=[#6]2-[#6]3:[#7]:[#6]:[#6]:[#6]:[#6]:3-[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3-[#7]-2-[#6]-[#6]-1
Is there a way to force the method Chem.MolToSmarts(mol) to output a smarts
using alphabetic letters instead
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