Thanks, I'll check it out. Until now, it works pretty well!
By the way, I'm curious about the RWmol. What does it do and what is the difference between GetMol() and EditableMol()? On Tue, Oct 30, 2018 at 4:36 PM Greg Landrum <greg.land...@gmail.com> wrote: > Hi, > > I think this gist does what you're looking for: > https://gist.github.com/greglandrum/fd488309268cb085be218f26178e13b8 > > -greg > > > On Tue, Oct 30, 2018 at 7:20 AM Noki Lee <noki.le...@gmail.com> wrote: > >> 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 >> >
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
