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
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