As I said in my last email in the thread, I wasn't adhering to the column
standard.
David
On 5 February 2013 22:23, Robert Hanson <hans...@stolaf.edu> wrote:
> David,
>
> Where's your third coordinate? Are these 2D mol files? If so, they are not
> identifying themselves as such in the second line. See, for example,
> http://c4.cabrillo.edu/404/ctfile.pdf, particularly Chapters 2 and 4.
> These are rigidly formatted files. For example, the atom lines must be of
> the following format, as described in Chapter 2:
>
> xxxxx.xxxxyyyyy.yyyyzzzzz.zzzz aaaddcccssshhhbbbvvvHHHrrriiimmmnnneee
>
> I think your file doesn't have that format, from the looks of it.
>
> Bob
>
>
>
>
>
>
> On Sun, Feb 3, 2013 at 4:21 PM, N David Brown <hubd...@gmail.com> wrote:
>
>> After quickly writing a MolFile generator for some fictional structures,
>> the generated MolFile strings load acceptably in Jmol but produce several
>> error lines containing '0 0' is not a recognized symbol.
>>
>> Any idea why? Here's an example file:
>>
>> unknown
>> NDB/matchbOx/03022013221425
>>
>> 4 4 0 0 0 0 0 0 0 0 1 V2000
>> 0.0000 0.0000 0 C 0 0 0 0 0 0 0 0 0 0 0 0
>> 0.0000 1.0000 0 C 0 0 0 0 0 0 0 0 0 0 0 0
>> 1.0000 0.0000 0 C 0 0 0 0 0 0 0 0 0 0 0 0
>> 1.0000 1.0000 0 C 0 0 0 0 0 0 0 0 0 0 0 0
>> 1 4 1 0 0 0 0
>> 1 2 1 0 0 0 0
>> 2 3 1 0 0 0 0
>> 3 4 1 0 0 0 0
>> M END
>> $$$$
>>
>> Even the cited benzene example
>> here<http://en.wikipedia.org/wiki/Chemical_table_file>generates a ''
>> is not a recognized symbol.
>>
>> David
>>
>>
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>>
>
>
> --
> Robert M. Hanson
> Larson-Anderson Professor of Chemistry
> Chair, Chemistry Department
> St. Olaf College
> Northfield, MN
> http://www.stolaf.edu/people/hansonr
>
>
> If nature does not answer first what we want,
> it is better to take what answer we get.
>
> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>
>
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