Quoting Albert <mailmd2011.gmail.com>:
> I found that there is no bond order information from the output of
> RED .mol2 file. To be sure the bond order information is correct before
> running acype, I am wondering how can we add bond order information by
> ourselves to the .mol2 file?
... and the bond order can be defined based on some internal tables
and by comparing each computed bond distance versus theoretical
values...
regards, Francois
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Received on Wed Jun 13 2012 - 01:00:04 PDT
