Re: [Rdkit-discuss] multiple SMARTS that match only if in the same fragment

Thanks Ivan -- very helpful. Is there any consensus on idioms for identifying multiple moieties in the same fragment? Do I have to use len(mol.GetSubstructMatches(patt)) > 1 as some kind of selector and then do some kind of graph traversal routine to see if any of the matches are covalently

Re: [Rdkit-discuss] multiple SMARTS that match only if in the same fragment

Hi Curt, According to https://www.rdkit.org/docs/RDKit_Book.html#smarts-support-and-extensions , it's not supported: Here’s the (hopefully complete) list of SMARTS features that are *not* > supported: > >- Non-tetrahedral chiral classes > > >- the @? operator > > >- explicit atomic

[Rdkit-discuss] multiple SMARTS that match only if in the same fragment

Hi rdkit fiends! The [Daylight SMARTS example page]( https://daylight.com/dayhtml_tutorials/languages/smarts/smarts_examples.html) gives several examples for "multiple group" smarts, including these strings: ([Cl!$(Cl~c)].[c!$(c~Cl)]) ([Cl]).([c]) ([Cl].[c])