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.
On Mon, Dec 28, 2015 at 4:09 PM Björn Grüning <bjoern.gruening(a)gmail.com>
> Hi Léo,
> idneed we have a small community that is bringing Cheminformatics into
> the Galaxy. It's called ChemicalToolBox and is located here:
> 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!
> Am 28.12.2015 um 18:58 schrieb Léo Biscassi:
>> Hi folks,
>> I've been developing Galaxy tools for docking protein-compounds. My
>> program is Autodock Vina. In  is my repository.
>> I'm writing here for two purpose:
>> 1) Is there someone working in this way? I've found the project .
>> 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
>> be shared in Galaxy project.
>>  https://github.com/leobiscassi/galaxy_tools
>>  https://toolshed.g2.bx.psu.edu/
>> Thanks for any help.
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