Acetyl derivatives get bonded via the wrong atom.

GLYCAM-Web / gmml

Glycam Molecular Modeling Library

GNU Lesser General Public License v3.0

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Closed gitoliver closed 2 years ago

gitoliver commented 2 years ago

When building LFucp[2Me,4A]a1-OME The 4A (acetyl) get's bonded via the C2A (in the methyl) rather than the C1A. Minimization does not complete.

When closing, reply to email titled "Carbohydrate builder issue" from Malcolm Oneill at the ccrc.

gitoliver commented 2 years ago

Fix now available in test.glycam.org. Websites from "sad-sam" and later will contain this fix.