Hello,
I would need a bit of help setting a SMART reaction with RDKit.
This is pretty basic. I just want to hydrolyse the esters of an input molecules
with the RunReactants function .
So far, I have the following SMART reaction, and it works, but for only one
ester at a time (6 product pairs produced here).
Could you please indicate a strategy to remove all the esters from the input
compound, rather than only one ?
Thank you very much for your help,
Louis Felix
```
from rdkit import rdBase, Chem
from rdkit.Chem import AllChem, Draw
rxn = AllChem.ReactionFromSmarts('[C:1][O:2]C([C,c])=O>>[C:1][OH:2].O=[C][C]')
m =
Chem.MolFromSmiles('O=C1[C@@](C)(OC(CC)=O)[C@@]2([H])[C@]([C@H](OC(C3=CC=CC=C3)=O)C[C@@]4([H])[C@]2(C)C4(C)C)(COC(C)=O)[C@H](OC(C)=O)[C@@]5([H])[C@@H](OC(C)=O)[C@@H](C)C[C@@]51OC(CCC)=O')
products = rxn.RunReactants((m,))
——
------------------------------------------------------------------------------
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
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
