Some feedback for new function rdDetermineBonds
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ShangChien
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For latest version of rdkit, which contain a nice work for converting
*.xyz
to normalmol
object.More detail of uasge are present on Blog.
But in my use, there are some rare scenarios in which some problems arise, as following:
DetermineConnectivity(conn_mol)
reproduction:
code:
xyz file:
ValueError: determineBondOrdering() does not work with element Ir
It should be noted that this is a rarely used scenario!
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