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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