Combining Steve's and Chris' answer gets to how I would do it with
reactions:
In [17]: core = Chem.MolFromSmiles('*c1c(C)1(O)')
In [18]: chain = Chem.MolFromSmiles('CN*')
In [19]: rxn =
AllChem.ReactionFromSmarts('[c:1][#0].[#0][*:2]>>[c:1]-[*:2]')
In [20]: ps = rxn.RunReactants((core,chain
You can match a dummy atom (*) with the SMARTS [#0]
Steve
On 16 Mar 2017 16:43, "Chris Earnshaw" wrote:
> Hi Brian
>
> I'm by no means an expert in RDKit with Python, but until someone else
> comes along, here are a few thoughts.
>
> Your reaction SMARTS specifically defines aromatic carbons jo
Hi Brian
I'm by no means an expert in RDKit with Python, but until someone else
comes along, here are a few thoughts.
Your reaction SMARTS specifically defines aromatic carbons joined by single
bonds which won't match an incoming benzene ring, and it's a bit redundant
to specify that aromatic car
Hello All,
I have looked around the email list and studied the daylight guide as well as
the opensmiles website in hopes of solving my problem. External r-groups is a
proposed extension but that is all I could find.
It is possible that I have made it too complicated though.
In discussions wit
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