The following code returns ‘CC’, i.e. the COC molecule is removed. I had a look at the documentation for RunReactants and do not see a way to change this.
Is there any way to get the code to return ‘COC.CC’? Thanks, Jan mol = Chem.MolFromSmiles('COC.C=C') rxn_smarts = '[C:1]=[C:2]>>[*:1][*:2]' rxn = AllChem.ReactionFromSmarts(rxn_smarts) ps = rxn.RunReactants((mol,)) new_mol = ps[0][0] print Chem.MolToSmiles(new_mol) ------------------------------------------------------------------------------ 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