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Add support to PDBQT molecule datatype #2452

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merged 4 commits into from Jun 3, 2016

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commented Jun 3, 2016

Hi @bgruening , here the PR according with discussing in Autodock Vina PR on ChemicalToolBoX. Please, can you check?

@galaxybot galaxybot added the triage label Jun 3, 2016

@galaxybot galaxybot added this to the 16.07 milestone Jun 3, 2016

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commented Jun 3, 2016

@leobiscassi two pep8 errors :)

./lib/galaxy/datatypes/molecules.py:495:1: E302 expected 2 blank lines, found 1
./lib/galaxy/datatypes/molecules.py:547:1: E302 expected 2 blank lines, found 1

leobiscassi added some commits Jun 3, 2016

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commented Jun 3, 2016

@bgruening problems are solved, thanks for you help!

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commented Jun 3, 2016

👍

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commented Jun 3, 2016

@galaxybot test this

@bgruening bgruening merged commit 789c300 into galaxyproject:dev Jun 3, 2016

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@leobiscassi leobiscassi deleted the leobiscassi:add_pdbqt_datatype branch Jun 3, 2016

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commented Jun 3, 2016

@nsoranzo I believe the doctests were executed in travis? is that not the case?

edit: Doctest: galaxy.datatypes.molecules.PDBQT.sniff ... ok

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commented Jun 3, 2016

Yeah, I guess.

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