p.s. Thank you for the information anyway!
On 6 February 2013 09:56, N David Brown <hubd...@gmail.com> wrote:
> 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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