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does this code need hydrogens to be present ? #5

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kemaeleon opened this issue Oct 7, 2018 · 1 comment
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does this code need hydrogens to be present ? #5

kemaeleon opened this issue Oct 7, 2018 · 1 comment

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@kemaeleon
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I am looking for code that a assigns bond orders for structures without hydrogens. I assume xyz2mol needs hydrogens to be present and correct to work. Are you planning to extend this ?

@jhjensen2
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Yes, xyz2mol needs hydrogens. I have no plans to extend it to work without hydrogens. The only way to do it is to use bond lengths to determine bond orders and that's notoriously unreliable.

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