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#!/usr/bin/env cwl-runner
cwlVersion: v1.0
class: CommandLineTool
baseCommand:
- pdb2gmx.py
inputs:
system:
type: string
inputBinding:
position: 1
default: "linux"
step:
type: string
inputBinding:
position: 2
default: "pdb2gmx"
properties_file:
type: File
inputBinding:
position: 3
default:
class: File
location: test/conf_1ps.yaml
p2g_input_structure_pdb_path:
type: File
format: http://edamontology.org/format_1476 #PDB format from EDAM
inputBinding:
position: 4
p2g_output_gro_path:
type: string
inputBinding:
position: 5
default: "p2g.gro"
p2g_output_top_zip_path:
type: string
inputBinding:
position: 6
default: "p2g_top.zip"
outputs:
p2g_output_gro_file:
type: File
outputBinding:
glob: $(inputs.p2g_output_gro_path)
p2g_output_top_zip_file:
type: File
outputBinding:
glob: $(inputs.p2g_output_top_zip_path)
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