Observations and a question regarding atom numbering in RasMol.
atom numbers can be displayed in labels using label %i
atoms can be selected by number using select atomno=1
.pdb files have an atom number in the file. This number is used as the 'atomno'.
It will probably (but I suspect not always) be 1 for the first atom.
.mol and .xyz files do not have atom numbers in the file. Therefore, numbers are assigned sequentially. However: for .mol files the atom numbers start with 1 for .xyz files the atom numbers start with 0
(I have not checked it out in Chime, but I assume it is the same).
Question: Is there some rhyme/reason/rationale for this behavior?
I believe that MDL format had roots in the FORTRAN era and also had to be hand hacked by chemists. RasMol was written in C. I can't remember about XMol but I suspect it was C.
P.
Miguel
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