Greg Landrum eb3d720010 Fixes for sf.net bugs 1942657 : square brackets in smiles allow invalid valences ...

http://sourceforge.net/tracker/index.php?func=detail&aid=1942657&group_id=160139&atid=814650

This was handled by adding error/consistency checking to Atom.calcExplicitValence()

This includes another pretty big scale modification:
the allowed valence list for atoms (in atomic_data.cpp) can now contain a -1 at the end. If this is the case, the atom will tolerate valences above the ones listed.
This is done to allow "flexible" atoms (i.e. transition metals and the like) to accept arbitrary coordination numbers without generating errors.

2008-04-17 05:09:02 +00:00

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