Hi Hao, The RDKit's extensions to SMARTS are documented here: https://www.rdkit.org/docs/RDKit_Book.html#smarts-support-and-extensions
There is not an extension for "N_lp" and what the translation should be is VERY highly dependent on what the authors meant by "lone pair". For example: does the N involved in an amide bond have a lone pair by the authors' definition? -greg On Wed, Jun 2, 2021 at 8:50 AM hwang929 <hwang...@163.com> wrote: > Hi, > I'm a student from the school of chemistry and molecular engineering, East > China Normal University. I have some questions about smarts. > > I used the self defined smart writing method in this article(Torsion > Library Reloaded: A New Version of Expert-Derived SMARTS Rules for > Assessing Conformations of Small Molecules). > For example, [*:1]~[*^3:2]!@[*^3:3]~[*:4] Here a "^3" denotes an sp3 > hybridized atom. In the same way，"^2" denotes an sp2 hybridized atom."^１" > denotes an sp hybridized atom. But '^' symbol is not found in daylight, to > my surprise I found that it can be read in and find the corresponding > structure in rdkit. I don't know whether rdkit has a specific method to > identify or what? If not correctly identified, how to express it( > [*:1]~[*^3:2]!@[*^3:3]~[*:4]) > > The second question: Another kind of smarts containing N_lp(eg: > [CX4:1][CX4H2:2]!@[NX3;N_lp:3][CX4:4]) > N_lp explicitly requires a trivalent nitrogen with a lone pair. for > example sulfonamides .It is not recognized by rdkit. Do I have any way to > express it? What can I replace with N_lp. > > Thanks > Kind regards, > Hao Wang > > > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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