Bob's and Nick's comments reminded me of a limitation I found out
this summer: 1,5 order bond order is not recognized from MDL MOL
files.
To summarize current state (tested in 11.3.26):
Bond order 0.5:
"partial" in connect and bondOrder commands
unavailable in MOL, but could be type 8 ("any"); Jmol already
renders 8 as partial.
Bond order 1:
"single"
type 1 in MOL
Bond order 1.25:
not implemented in Jmol
type 6 in MOL, "single/aromatic" [[ I don't think there is need to
support this ]]
Bond order 1.5:
"partialDouble"
type 5 in MOL, but fails in Jmol, no bond is drawn [[ this must be
fixed, I see it as a bug ]]
Bond order 1.5 also:
"aromatic"
type 4 in MOL
Bond order 1.75:
not implemented in Jmol
type 7 in MOL, "double/aromatic" [[ I don't think there is need to
support this]]
Bond order 2:
"double"
type 2 in MOL
Bond order 2.5:
not implemented in Jmol, but requested
not available in MOL
Bond order 3:
"triple"
type 3 in MOL
Bond order 4:
"quadruple"
not available in MOL
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