Hi everybody,
Here is my piece of code to run a MCS :
from rdkit import Chem
from rdkit.Chem import rdFMCS
mol1 = Chem.MolFromSmiles('CN1CCN(Cc2ccc(C=O)cc2)CC1')
mol2 = Chem.MolFromSmiles('Cc1ccc(C(=O)Nc2ccc(C)c(Nc3ncccn3)c2)cc1')
mols = [mol1,mol2]
res = rdFMCS.FindMCS(mols, completeRingsOnly=True, matchValences=True,
ringMatchesRingOnly=True, )
Chem.MolFromSmarts(res.smartsString)
My question is why the results is in SMILES :
'CC1:C:C:C(:C:C:1)CN'
Instead of :
'Cc1ccc(C=O)cc1'
The N is supposed to be in a ring in the mol1 so it should not be 'cut'
with the option completeRingsOnly=True.
If anyone has any suggestions?
Thanks,
--
*Colin Bournez*
PhD Student, Structural Bioinformatics & Chemoinformatics
Institut de Chimie Organique et Analytique (ICOA), UMR CNRS-Université
d'Orléans 7311
Rue de Chartres, 45067 Orléans, France
T. +33 238 494 577
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