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GLYCAM-Web / gmml

Glycam Molecular Modeling Library
GNU Lesser General Public License v3.0
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CONECT Cards in output pdb file are not in a good order #167

Closed gitoliver closed 5 months ago

gitoliver commented 7 months ago

So the format should be: CONECT 2 3 CONECT 3 2 Which is weird that I have to tell you twice, but fine. In our outputs, sometimes they don't immediately follow each other (which I imagine would cause issues for anything that requires it): CONECT 2 3 CONECT 3 2 CONECT 22 23 CONECT 23 22 CONECT 31 41 CONECT 37 63 CONECT 40 67 CONECT 41 31 CONECT 63 37 CONECT 67 40

gitoliver commented 6 months ago

Fix coming when the juggle_testBranchFreeze gets merged in.

gitoliver commented 5 months ago

Fix in gmml-test.