#760 Resolves 1340

John May

Resolves https://sourceforge.net/p/cdk/bugs/1340/.

Patch was previously rejected as part of a larger body of commits but I maintained it is the correct fix.

The test creates the following molecule.


It then adds single electrons as marked with the atom mapping.


The assertion then checks the following atom types.


The first atom type is (correctly) not found, it doesn't make sense (4 sigma bonds to the carbon and a unpaired electron?). From the input molecule, the documentation and the assertions the assignment of electrons was incorrect and should be.


However, this still fails because "N.radical.planar" doesn't exist. The type found is "N.sp3.radical", the atom is a nitrogen, with an unpaired electron and is Sp3 since it is not in a ring and isn't adjacent to Sp2 atoms. I believe this is the correct atom type. It is possible the name was changed at some point but this regression was not found as it was not run by the module suites.

1 Attachments


  • Egon Willighagen

    I think it looks good.

  • Egon Willighagen

    • status: open --> closed
    • Group: Needs_Review --> Accepted

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