I've found this Trello card (https://trello.com/c/2eIu6SBa/49-autodock-integration). Do you have more information about it?


On Mon, Dec 28, 2015 at 4:33 PM Björn Grüning <bjoern.gruening@gmail.com> wrote:

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:


Am 28.12.2015 um 19:29 schrieb Léo Biscassi:
> 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@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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Léo Biscassi
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