Hi,
I think this gist does what you're looking for:
https://gist.github.com/greglandrum/fd488309268cb085be218f26178e13b8
-greg
On Tue, Oct 30, 2018 at 7:20 AM Noki Lee <noki.le...@gmail.com> wrote:
> Hi rdkit-discuss,
>
> I'm struggling to add functional groups.
>
> What I want is a new function like below.
>
> Using the new func(smiles1, smiles2, smiles3, **)
> it will return as a combined molecule (smiles1 + smiles2 + smiles3) as a
> new smiles
> connecting between atomic indexes (i1, j), (i2, k).
> The smileses should be arbitrary but we know their index orders for each
> isolated smiles.
>
> For example, func('c1ccccc1','C(=O)O','Cl', {3:0}, {5:0})
> => 'c1cc(C(=O)O)cc(Cl)c1' (This might be worng, but result will be smiles
> format)
>
> The struggle part is to keep the persistent indexes of the core molecule.
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