Hi Greg,
yes, I had a look at those flags and also at your blog post describing
them, but indeed I thought that I could not achieve what I intended with them.
It would be awesome if that option could be added.
Kind regards,
Axel
Am 30. Juni 2018 11:06:20 schrieb Greg Landrum <greg.land...@gmail.com>:
AdjustQueryParameters might also be worth looking into:
http://www.rdkit.org/Python_Docs/rdkit.Chem.rdmolops.AdjustQueryParameters-class.html
This may not do exactly what you want, but it’s pretty close. And adding
“ring matches ring only” would be pretty easy to add
-greg
On Sat, 30 Jun 2018 at 10:44, Axel Pahl <axelp...@gmx.de> wrote:
Paolo,
thanks a lot for this solution, I am going to use that.
Also, TIL that ^ is Python's XOR operator. Thanks for that, too ;-) !
Kind regards,
Axel
On 29.06.2018 10:49, Paolo Tosco wrote:
Dear Axel,
what about this:
https://gist.github.com/ptosco/26af473fc1f3129878ca86cb070afe3a
Cheers,
p.
On 06/29/18 08:04, Axel Pahl wrote:
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
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