Apparently write itp get's the node indices from the order of the node-dict of a molecule not the actual key. This is actually problematic for example if you want to relabel a molecule. It would be better to use the actual indices or sort the graph or something along those lines.
Apparently write itp get's the node indices from the order of the node-dict of a molecule not the actual key. This is actually problematic for example if you want to relabel a molecule. It would be better to use the actual indices or sort the graph or something along those lines.