*looks like
On 14 September 2014 13:29, N David Brown <[email protected]> wrote:
> Ok I’ve figured it out now - looks these steps will work to load a custom
> format into the viewer, as long as atomic coordinates don’t matter to you:
>
> - Use load data as an intermediary format to load my custom .graph
> file.
> - Apply a random position for each atom defined in the data model, and
> record each position.
> - Apply labels by selecting atom at each recorded position then
> applying known label.
> - Delete all predicted bonds and add bonds from .graph file.
>
>
>
> On 14 September 2014 13:22, N David Brown <[email protected]> wrote:
>
>> Thanks Angel, I’m looking into load data now actually.
>>
>> The positions don’t matter for my purposes, I just need to create
>> JmolMolecule data types so some existing code I have can operate on this
>> custom format in the same manner it operates on other formats.
>>
>> On 14 September 2014 13:31, Angel Herráez <[email protected]> wrote:
>>
>> Dave, if you do not have coordinates, how would you expect Jmol to
>>> position
>>> the atoms?
>>> Note that when Jmol reads Smiles, I think it does not build the
>>> molecule, but
>>> goes to a server that will provide it with 3D coords.
>>>
>>> I think that instead of loading a model file with your format, you might
>>> achive
>>> it using script and maybe the data command to **build** the molecule
>>> inside
>>> Jmol. But the question about what coordinates to use is there.
>>>
>>>
>>>
>>> ------------------------------------------------------------------------------
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>>
>>
>
>
------------------------------------------------------------------------------
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