Mercurial > repos > marcel > caddsuite_workflows
diff IMGDock,_unparallelized.ga @ 1:e047a2629ecf
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author | marcel |
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date | Thu, 19 Jan 2012 11:33:05 -0500 |
parents | |
children | 39def4dc6718 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/IMGDock,_unparallelized.ga Thu Jan 19 11:33:05 2012 -0500 @@ -0,0 +1,223 @@ +{ + "a_galaxy_workflow": "true", + "annotation": "", + "format-version": "0.1", + "name": "IMGDock, unparallelized", + "steps": { + "0": { + "annotation": "", + "id": 0, + "input_connections": {}, + "inputs": [ + { + "description": "", + "name": "Receptor" + } + ], + "name": "Input dataset", + "outputs": [], + "position": { + "left": 200, + "top": 132 + }, + "tool_errors": null, + "tool_id": null, + "tool_state": "{\"name\": \"Receptor\"}", + "tool_version": null, + "type": "data_input", + "user_outputs": [] + }, + "1": { + "annotation": "", + "id": 1, + "input_connections": {}, + "inputs": [ + { + "description": "", + "name": "Reference ligand" + } + ], + "name": "Input dataset", + "outputs": [], + "position": { + "left": 204, + "top": 209 + }, + "tool_errors": null, + "tool_id": null, + "tool_state": "{\"name\": \"Reference ligand\"}", + "tool_version": null, + "type": "data_input", + "user_outputs": [] + }, + "2": { + "annotation": "", + "id": 2, + "input_connections": {}, + "inputs": [ + { + "description": "", + "name": "ScoreGrid file" + } + ], + "name": "Input dataset", + "outputs": [], + "position": { + "left": 204, + "top": 296 + }, + "tool_errors": null, + "tool_id": null, + "tool_state": "{\"name\": \"ScoreGrid file\"}", + "tool_version": null, + "type": "data_input", + "user_outputs": [] + }, + "3": { + "annotation": "", + "id": 3, + "input_connections": {}, + "inputs": [ + { + "description": "", + "name": "Configuration file (optional)" + } + ], + "name": "Input dataset", + "outputs": [], + "position": { + "left": 203, + "top": 383 + }, + "tool_errors": null, + "tool_id": null, + "tool_state": "{\"name\": \"Configuration file (optional)\"}", + "tool_version": null, + "type": "data_input", + "user_outputs": [] + }, + "4": { + "annotation": "", + "id": 4, + "input_connections": {}, + "inputs": [], + "name": "Ligand3DGenerator", + "outputs": [ + { + "name": "o", + "type": "mol2/sdf/drf" + } + ], + "position": { + "left": 413.5, + "top": 373 + }, + "tool_errors": null, + "tool_id": "ligand3dgenerator", + "tool_state": "{\"i\": \"null\", \"rm\": \"\\\"False\\\"\", \"ph\": \"\\\"7.0\\\"\", \"__page__\": 0}", + "tool_version": "1.1", + "type": "tool", + "user_outputs": [] + }, + "5": { + "annotation": "", + "id": 5, + "input_connections": { + "i": { + "id": 4, + "output_name": "o" + } + }, + "inputs": [], + "name": "LigCheck", + "outputs": [ + { + "name": "o", + "type": "mol2/sdf/drf" + } + ], + "position": { + "left": 654, + "top": 370 + }, + "tool_errors": null, + "tool_id": "ligcheck", + "tool_state": "{\"__page__\": 0, \"nc\": \"\\\"False\\\"\", \"i\": \"null\", \"ut\": \"\\\"True\\\"\", \"ef\": \"\\\"0.5\\\"\", \"rm\": \"\\\"True\\\"\", \"ri\": \"\\\"True\\\"\"}", + "tool_version": "1.1", + "type": "tool", + "user_outputs": [] + }, + "6": { + "annotation": "", + "id": 6, + "input_connections": { + "grd": { + "id": 2, + "output_name": "output" + }, + "i": { + "id": 5, + "output_name": "o" + }, + "ini": { + "id": 3, + "output_name": "output" + }, + "rec": { + "id": 0, + "output_name": "output" + }, + "rl": { + "id": 1, + "output_name": "output" + } + }, + "inputs": [], + "name": "IMGDock", + "outputs": [ + { + "name": "o", + "type": "mol2/sdf/drf" + } + ], + "position": { + "left": 871, + "top": 368 + }, + "tool_errors": null, + "tool_id": "imeedydock", + "tool_state": "{\"__page__\": 0, \"i\": \"null\", \"grd\": \"null\", \"ini\": \"null\", \"rm\": \"\\\"True\\\"\", \"rl\": \"null\", \"rec\": \"null\"}", + "tool_version": "1.1", + "type": "tool", + "user_outputs": [] + }, + "7": { + "annotation": "", + "id": 7, + "input_connections": { + "series_i_0|i": { + "id": 6, + "output_name": "o" + } + }, + "inputs": [], + "name": "DockResultMerger", + "outputs": [ + { + "name": "o", + "type": "mol2/sdf/drf" + } + ], + "position": { + "left": 1095.5, + "top": 431 + }, + "tool_errors": null, + "tool_id": "dockresultmerger", + "tool_state": "{\"__page__\": 0, \"min\": \"\\\"\\\"\", \"max\": \"\\\"\\\"\", \"k\": \"\\\"\\\"\", \"score\": \"\\\"score\\\"\", \"series_i\": \"[{\\\"i\\\": null, \\\"__index__\\\": 0}]\", \"rm\": \"\\\"False\\\"\"}", + "tool_version": "1.1", + "type": "tool", + "user_outputs": [] + } + } +} \ No newline at end of file