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@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:


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 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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