> btw the D-Proline in the 'Select Small Molecule' window is seriously unhappy.
> it lost some protons and someone twisted it carboxyl on its back.
There were some erroneous duplicate ChemAtomCoords in the reference data
which made certain atoms sit in the wrong positions.
However this has been fixed for next release (was going to be today but
we've had a hiccup)
T.
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Dr Tim Stevens Email: [log in to unmask]
Department of Biochemistry [log in to unmask]
University of Cambridge Phone: +44 1223 766018 (office)
80 Tennis Court Road +44 7816 338275 (mobile)
Old Addenbrooke's Site +44 1223 364613 (home)
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