Thanks for the VERY rapid response, Greg (it makes me think you have a
pro-forma to answer SMARTS-related questions)!
Greg wrote:
> If you see anything different, I would certainly like to know
> about it. In that case, please let me know which version of
> the RDKit on which platform.
I see the same (as you probably expected!). However, what I probably
should have said to start with is that I am bringing my molecules in
using an SD supplier. So:
p = Chem.MolFromSmarts('[2#1,3#1]')
suppl = Chem.SDMolSupplier(myfile)
for mol in suppl:
mol.HasSubstructMatch(p)
Gives me a long list of 'False's. But your reply got me thinking, so
doing the following actually gives the matching as expected:
p = Chem.MolFromSmarts('[2#1,3#1]')
suppl = Chem.SDMolSupplier(myfile)
for mol in suppl:
newMol = Chem.MolToSmiles(mol, True)
newMol = Chem.MolFromSmiles(newMol)
newMol.HasSubstructMatch(p)
The SDF I am using was generated by RDKit via reaction enumeration. I'm
confused!
James
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