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#549 SMILES parser fails on diborane due to missing atom type

cdk-1.0.x
closed
nobody
None
5
2015-01-01
2007-09-26
Egon Willighagen
No

Obviously, the problem is the both the uncharged four-coordinated boron as well as the bridging hydrogens.

Time to move to bond types, to allow representation of 3-center-2-electron bonds.

Question: how to do that on the atom type level?? pi bond count does not help here... that only takes care of the double and triple bonds...

Discussion

  • John May
    John May
    2015-01-01

    • status: open --> closed
    • Group: --> cdk-1.0.x