Re: [Rdkit-discuss] MCS search

HI Colin, On Mon, May 28, 2018 at 2:48 PM Colin Bournez wrote: > 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 =

[Rdkit-discuss] MCS search

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,