Hi,
yes we had some idea, but nothing materialised so far. We started with
the visualisation, because this was more fun :)
Have a look at this board for more ideas:
Hi Bjorn, thanks for reply.
Would be great idea join forces in this project. How do you plan extend
ChemicalToolBoX with docking? I would like to know more details.
Att.
On Mon, Dec 28, 2015 at 4:09 PM Björn Grüning <bjoern.gruening(a)gmail.com>
wrote:
> Hi Léo,
>
> idneed we have a small community that is bringing Cheminformatics into
> the Galaxy. It's called ChemicalToolBox and is located here:
>
>
https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox
>
> We have all the basic stuff for manipulating checmical structure files,
> fingerprint search, pharmacophore searches and so on. Also we did all
> the basic work on datatypes and packages. Our last addition was to
> integrate a PDB visulalisation (NGL) based on WebGL. This one is used to
> visualise our structures directly in Galaxy.
>
> We have also a trello board with more ideas and plans what we would like
> to add and Vina is one of the ig targets :)
> Would be great if we can join forces here!
>
> We also maintain a Galaxy Flavour (Galaxy Docker Image about
> Cheminformatics) that we would love to extend with Docking.
>
> Thanks for letting us know and looking forward to join forces here!
> Bjoern
>
>
> Am 28.12.2015 um 18:58 schrieb Léo Biscassi:
>> Hi folks,
>>
>> I've been developing Galaxy tools for docking protein-compounds. My
> docking
>> program is Autodock Vina. In [1] is my repository.
>>
>> I'm writing here for two purpose:
>> 1) Is there someone working in this way? I've found the project [2].
>> 2) I would like to share these tools to Galaxy project. Are they welcome
>> for Galaxy project? Let me know the best practices for developing tools
> to
>> be shared in Galaxy project.
>>
>> [1]
https://github.com/leobiscassi/galaxy_tools
>> [2]
https://toolshed.g2.bx.psu.edu/
>>
>> Thanks for any help.
>>
>> Att.
>>
>>
>>
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