Hi Greg, Yes, that 's what I was after, recursive smiles... Thanks a lot, Alexis
On Tue, 25 Feb 2020 at 14:53, Greg Landrum <greg.land...@gmail.com> wrote: > Hi Alexis, > > There's not really. The substructure matching algorithm looks for a match > for each atom of the query. So if your query has 8 atoms in it (as yours > does), then it needs to match 8 separate atoms in the molecule. > > What exactly are you trying to match here? Do you just want to see whether > or not a molecule has an F connected to an aromatic atom and a 6-membered > all-carbon aromatic ring? That SMARTS is Fa.[$(c1ccccc1)] > > -greg > > On Tue, Feb 25, 2020 at 8:46 AM Alexis Parenty < > alexis.parenty.h...@gmail.com> wrote: > >> Dear RDkiter, >> >> Using HasSubstructureMatch() I can match the following smarts “F[a]” and >> “c1ccccc1” with "Fc1ccccc1”. However, when I put the two fragments together >> in "F[a].c1ccccc1" it no longer matches. I suppose this is the desired >> behaviour since the any aromatic [a] from F[a] that is also part of >> c1ccccc1 and would be counted twice anotherwise. >> >> Is there a function parameter in HasSubstructureMatch() that I am not >> aware of and that could make "F[a].c1ccccc1" match "Fc1ccccc1” without me >> having to separate the fragments and check the match for each part? >> >> Thanks, >> >> Alexis >> _______________________________________________ >> Rdkit-discuss mailing list >> Rdkit-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >> >
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