Step | Annotation |
---|---|
Step 1: Get PDB file
6hhr
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Step 2: Input dataset
select at runtime
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Step 3: Unknown Tool with id 'toolshed.g2.bx.psu.edu/repos/bgruening/text_processing/tp_grep_tool/1.1.1'
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Step 4: Compound conversion
Output dataset 'output' from step 2
Sybyl Mol2 format (mol2)
False
False
False
False
7.0
False
Empty.
No unique filter
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Step 5: Unknown Tool with id 'toolshed.g2.bx.psu.edu/repos/chemteam/gmx_setup/gmx_setup/2019.1.4'
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Step 6: Unknown Tool with id 'toolshed.g2.bx.psu.edu/repos/chemteam/ambertools_acpype/ambertools_acpype/19.11'
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Step 7: Unknown Tool with id 'toolshed.g2.bx.psu.edu/repos/chemteam/gmx_merge_topology_files/gmx_merge_topology_files/3.2.0'
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Step 8: Unknown Tool with id 'toolshed.g2.bx.psu.edu/repos/chemteam/gmx_editconf/gmx_editconf/2019.1.4'
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Step 9: Unknown Tool with id 'toolshed.g2.bx.psu.edu/repos/chemteam/gmx_solvate/gmx_solvate/2019.1.4'
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Step 10: Unknown Tool with id 'toolshed.g2.bx.psu.edu/repos/chemteam/gmx_em/gmx_em/2019.1.4'
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Step 11: Unknown Tool with id 'toolshed.g2.bx.psu.edu/repos/chemteam/gmx_sim/gmx_sim/2019.1.4.1'
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Step 12: Unknown Tool with id 'toolshed.g2.bx.psu.edu/repos/chemteam/gmx_sim/gmx_sim/2019.1.4.1'
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Step 13: Unknown Tool with id 'toolshed.g2.bx.psu.edu/repos/chemteam/gmx_sim/gmx_sim/2019.1.4.1'
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sbray
All published workflows
Published workflows by sbray