Re: [Rdkit-discuss] mass replacement of External R-groups with many substituents

Combining Steve's and Chris' answer gets to how I would do it with reactions: In [17]: core = Chem.MolFromSmiles('*c1c(C)1(O)') In [18]: chain = Chem.MolFromSmiles('CN*') In [19]: rxn = AllChem.ReactionFromSmarts('[c:1][#0].[#0][*:2]>>[c:1]-[*:2]') In [20]: ps =

Re: [Rdkit-discuss] mass replacement of External R-groups with many substituents

You can match a dummy atom (*) with the SMARTS [#0] Steve On 16 Mar 2017 16:43, "Chris Earnshaw" wrote: > Hi Brian > > I'm by no means an expert in RDKit with Python, but until someone else > comes along, here are a few thoughts. > > Your reaction SMARTS specifically

Re: [Rdkit-discuss] mass replacement of External R-groups with many substituents

Hi Brian I'm by no means an expert in RDKit with Python, but until someone else comes along, here are a few thoughts. Your reaction SMARTS specifically defines aromatic carbons joined by single bonds which won't match an incoming benzene ring, and it's a bit redundant to specify that aromatic

[Rdkit-discuss] mass replacement of External R-groups with many substituents

Hello All, I have looked around the email list and studied the daylight guide as well as the opensmiles website in hopes of solving my problem. External r-groups is a proposed extension but that is all I could find. It is possible that I have made it too complicated though. In discussions