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.
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
