When preprocessing water or ions you don't get types or charges assigned

GLYCAM-Web / gmml2

Glycam Molecular Modeling Library

GNU Lesser General Public License v3.0

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When preprocessing water or ions you don't get types or charges assigned #8

Open gitoliver opened 8 months ago

gitoliver commented 8 months ago

"O" " " 0 808 131072 1 8 123456789.000000 "NA" " " 0 436 131072 1 7 123456789.000000 "NA" 436 2 6713 "?" 0 "WAT" 437 2 6714 "?" 0 // Here the ? should definitely be "w"

vraid commented 4 months ago

How would one reproduce this?