Dear all,
my google-fu is failing is me.
Is it possible in substructure searches to have chain atoms NOT match
ring atoms?
In essence, I would like the following example query for n-propane in
cyclo-hexane to return False (currently it is returning True):
mol = Chem.MolFromSmiles("C1CCCCC1")
q = Chem.MolFromSmiles("CCC")
print(mol.HasSubstructMatch(q)) # ==> True
Many thanks in advance for your help.
Kind regards,
Axel
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
