p.s. Thank you for the information anyway!
On 6 February 2013 09:56, N David Brown 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 wrote:
>
>> David,
>>
>> Where's your third coordinate? Are
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 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
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
It's now clear why mine produces such an error: I'm not properly adhering
to the fixed column width standard.
I don't think the example I linked to should generate the error it does,
however.
David
On 3 February 2013 22:21, N David Brown wrote:
> File now attached for your convenience.
>
> Da
File now attached for your convenience.
David
On 3 February 2013 22:21, N David Brown 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
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
